UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

8101172
8101172
8101173
8101173
8214788
8214788
8220548
8220548

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Popular Name: 6989-79-3; C09217; Isoajmaline 6989-79-3; C09217; Isoajmaline

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.56 1.66 -6.73 2 4 0 47 326.44 1 ↓
Mid Mid (pH 6-8) 2.56 4.33 -34.99 3 4 1 48 327.448 1 ↓

Analogs

2013499
2013499
5459478
5459478
27877188
27877188

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Popular Name: Allylprodine Allylprodine

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.85 4.02 -40.52 1 3 1 30 288.411 6 ↓

Analogs

56
56
57173
57173
526108
526108
2146111
2146111
12358661
12358661

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Popular Name: INN) INN)

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.56 0.37 -40.97 2 4 1 50 304.41 5 ↓

Analogs

12466871
12466871
12466998
12466998
16036549
16036549
44135881
44135881
55
55

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Popular Name: Hyoscyamine Hyoscyamine

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.77 -0.01 -37.55 2 4 1 50 290.383 5 ↓

Analogs

4433
4433
11655
11655
11677542
11677542
33995813
33995813

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Popular Name: dimethylBLAHol dimethylBLAHol

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.38 0.14 -42.51 2 3 1 33 296.39 0 ↓

Analogs

135987
135987
135989
135989
135992
135992
548099
548099
548101
548101

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Popular Name: Benzoclidine Benzoclidine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACHA7-2-E Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #2 Of 6), Eukaryotic Eukaryotes 2600 0.46 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACHA7_RAT Q05941 Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit, Rat 2600 0.46 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.76 8.72 -36.25 1 3 1 31 232.303 3 ↓

Analogs

2020010
2020010

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Popular Name: Clibucaine Clibucaine

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.16 0.34 -32.29 2 3 1 33 316.252 4 ↓

Analogs

3608436
3608436
31541365
31541365
31541373
31541373

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Popular Name: QB-1 QB-1

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.49 11.11 -35.95 1 1 1 4 264.82 2 ↓

Analogs

1280591
1280591
3941591
3941591
5223924
5223924
5510156
5510156
14709642
14709642

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Popular Name: Sinomenine Sinomenine

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.85 6.37 -52.7 2 5 1 60 330.404 2 ↓
Hi High (pH 8-9.5) 0.85 4.19 -10.93 1 5 0 59 329.396 2 ↓

Analogs

2041282
2041282

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Popular Name: Cycrimine Cycrimine

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.32 -0.29 -38.42 2 2 1 24 288.455 5 ↓

Analogs

401600
401600
2036996
2036996
2036997
2036997

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Popular Name: 1,3-Dioxolane, 2,2-dicyclohexyl-4-(2-piperidyl)-, hydrochloride, beta-; LS-62533; beta-2,2-Dicyclohexyl-4-(2-piperidyl)-1,3-dioxolane hydrochloride 1,3-Dioxolane, 2,2-dicyclohexyl-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.43 9.91 -42.27 2 3 1 35 322.513 3 ↓

Analogs

220
220
7998002
7998002
7998025
7998025

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Popular Name: (5-ethylquinuclidin-2-yl)-(6-methoxy-4-quinolyl)-methanol (5-ethylquinuclidin-2-yl)-(6-met…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.29 6.44 -40.52 2 4 1 47 327.448 4 ↓

Analogs

56607
56607
156021
156021
156023
156023
389626
389626
1317949
1317949

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Popular Name: (5-ethylquinuclidin-2-yl)-(6-methoxy-4-quinolyl)-methanol (5-ethylquinuclidin-2-yl)-(6-met…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.29 -1.75 -41.23 2 4 1 46 327.448 4 ↓

Analogs

4213063
4213063

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Popular Name: Droxicainide Droxicainide

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.27 -1.14 -32.16 3 4 1 53 277.388 4 ↓

Analogs

57519
57519
57520
57520
1846199
1846199
34003337
34003337
34003338
34003338

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Popular Name: Eperisone Eperisone

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.06 10.96 -37.35 1 2 1 22 260.401 5 ↓

Analogs

402890
402890
3875689
3875689
3875690
3875690
7997682
7997682
11680101
11680101

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Popular Name: Eucatropine hydrochloride Eucatropine hydrochloride

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.55 8.13 -34.42 2 4 1 51 292.399 4 ↓
Hi High (pH 8-9.5) 2.55 6 -5.72 1 4 0 50 291.391 4 ↓

Analogs

5922708
5922708
5925357
5925357
5925423
5925423

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Popular Name: 1-Piperidinebutanenitrile, alpha-(1-methylpropyl)-alpha-phenyl-; 2-Phenyl-2-(2-piperidinoethyl)-3-methylvaleronitrile; BRN 1253289; LS-161218; Valeronitrile, 2-phenyl-2-(2-piperidinoethyl)-3-methyl-; Valeronitrile, 3-methyl-2-phenyl-2-(2-piperidinoethyl)- 1-Piperidinebutanenitrile, alpha…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.60 4 -40.93 1 2 1 28 285.455 6 ↓

Analogs

2003698
2003698

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Popular Name: Felipyrine (INN) Felipyrine (INN)

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.42 0.64 -41.15 1 3 1 24 245.346 2 ↓

Analogs

269650
269650
978083
978083
4213312
4213312
4452428
4452428
4594154
4594154

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Popular Name: INN INN

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 5700 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 5700 0.31 Binding ≤ 10μM
SC6A3_RAT P23977 Dopamine Transporter, Rat 4200 0.31 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.34 2.51 -54.94 2 3 1 41 332.37 3 ↓

Analogs

4213419
4213419
34022080
34022080
40163004
40163004

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Popular Name: 1-[2-methyl-1-(2-thienyl)cyclohexyl]piperidine 1-[2-methyl-1-(2-thienyl)cyclohe…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.96 9.92 -25.05 1 1 1 4 264.458 2 ↓
Hi High (pH 8-9.5) 4.96 7.34 -1.71 0 1 0 3 263.45 2 ↓

Analogs

12503197
12503197
22056293
22056293

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Popular Name: Granisetron Granisetron

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.43 7.38 -39.3 2 5 1 51 313.425 2 ↓

Analogs

368
368
56445
56445
12405020
12405020
12416692
12416692
12503153
12503153

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Popular Name: Homatropine Hydrobromide Homatropine Hydrobromide

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.79 7.57 -37.55 2 4 1 51 276.356 4 ↓

Analogs

56445
56445
12405020
12405020
12416692
12416692
12503153
12503153
367
367

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Popular Name: Homatropine Methylbromide Homatropine Methylbromide

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -2.19 9.21 -34.78 1 4 1 47 290.383 4 ↓

Analogs

402947
402947
3637887
3637887
3637889
3637889
6096175
6096175
6096176
6096176

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Popular Name: DNC003653 DNC003653

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DRD1-1-E Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 930 0.53 Binding ≤ 10μM
DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 217 0.58 Binding ≤ 10μM
DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 930 0.53 Binding ≤ 10μM
DRD4-3-E Dopamine D4 Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 130 0.60 Binding ≤ 10μM
DRD4-3-E Dopamine D4 Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 930 0.53 Binding ≤ 10μM
DRD5-1-E Dopamine D5 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 930 0.53 Binding ≤ 10μM
EBP-1-E 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase (cluster #1 Of 1), Eukaryotic Eukaryotes 2200 0.50 Binding ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 32 0.66 Binding ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 940 0.53 Binding ≤ 10μM
ERG2-2-F C-8 Sterol Isomerase (cluster #2 Of 2), Fungal Fungi 1200 0.52 Binding ≤ 10μM
DRD2-2-E Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic Eukaryotes 98 0.61 Binding ≤ 10μM
DRD2-2-E Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic Eukaryotes 930 0.53 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD1_RAT P18901 Dopamine D1 Receptor, Rat 930 0.53 Binding ≤ 1μM
DRD2_BOVIN P20288 Dopamine D2 Receptor, Bovin 137 0.60 Binding ≤ 1μM
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 100 0.61 Binding ≤ 1μM
DRD3_RAT P19020 Dopamine D3 Receptor, Rat 930 0.53 Binding ≤ 1μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 132 0.60 Binding ≤ 1μM
DRD4_RAT P30729 Dopamine D4 Receptor, Rat 930 0.53 Binding ≤ 1μM
DRD4_HUMAN P21917 Dopamine D4 Receptor, Human 130 0.60 Binding ≤ 1μM
DRD5_RAT P25115 Dopamine D5 Receptor, Rat 930 0.53 Binding ≤ 1μM
SGMR1_RAT Q9R0C9 Sigma Opioid Receptor, Rat 430 0.56 Binding ≤ 1μM
SGMR1_HUMAN Q99720 Sigma Opioid Receptor, Human 76 0.62 Binding ≤ 1μM
EBP_HUMAN Q15125 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase, Human 2200 0.50 Binding ≤ 10μM
ERG2_YEAST P32352 C-8 Sterol Isomerase, Yeast 1200 0.52 Binding ≤ 10μM
DRD1_RAT P18901 Dopamine D1 Receptor, Rat 930 0.53 Binding ≤ 10μM
DRD2_BOVIN P20288 Dopamine D2 Receptor, Bovin 137 0.60 Binding ≤ 10μM
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 100 0.61 Binding ≤ 10μM
DRD3_RAT P19020 Dopamine D3 Receptor, Rat 930 0.53 Binding ≤ 10μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 132 0.60 Binding ≤ 10μM
DRD4_RAT P30729 Dopamine D4 Receptor, Rat 930 0.53 Binding ≤ 10μM
DRD4_HUMAN P21917 Dopamine D4 Receptor, Human 130 0.60 Binding ≤ 10μM
DRD5_RAT P25115 Dopamine D5 Receptor, Rat 930 0.53 Binding ≤ 10μM
SGMR1_RAT Q9R0C9 Sigma Opioid Receptor, Rat 430 0.56 Binding ≤ 10μM
SGMR1_HUMAN Q99720 Sigma Opioid Receptor, Human 76 0.62 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.19 6.64 -36.66 2 2 1 25 220.336 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: USAN) USAN)

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT3A-1-E Serotonin 3a (5-HT3a) Receptor (cluster #1 Of 5), Eukaryotic Eukaryotes 4 0.53 Binding ≤ 10μM
5HT3B-1-E Serotonin 3b (5-HT3b) Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 4 0.53 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
5HT3A_RAT P35563 Serotonin 3a (5-HT3a) Receptor, Rat 3.75 0.54 Binding ≤ 1μM
5HT3B_RAT Q9JJ16 Serotonin 3b (5-HT3b) Receptor, Rat 3.75 0.54 Binding ≤ 1μM
5HT3A_RAT P35563 Serotonin 3a (5-HT3a) Receptor, Rat 3.75 0.54 Binding ≤ 10μM
5HT3B_RAT Q9JJ16 Serotonin 3b (5-HT3b) Receptor, Rat 3.75 0.54 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.59 -0.69 -40.58 3 6 1 71 301.37 1 ↓

Analogs

967957
967957
1999400
1999400
4102216
4102216
13446333
13446333
27623848
27623848

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Popular Name: DNC008750 DNC008750

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 3 0.57 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 3 0.57 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 3.3 0.57 Binding ≤ 1μM
OPRK_CAVPO P41144 Kappa Opioid Receptor, Guinea Pig 1 0.60 Binding ≤ 1μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 130 0.46 Binding ≤ 1μM
OPRM_CAVPO P97266 Mu Opioid Receptor, Guinea Pig 3.3 0.57 Binding ≤ 1μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 3.3 0.57 Binding ≤ 10μM
OPRK_CAVPO P41144 Kappa Opioid Receptor, Guinea Pig 1 0.60 Binding ≤ 10μM
OPRM_CAVPO P97266 Mu Opioid Receptor, Guinea Pig 3.3 0.57 Binding ≤ 10μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 130 0.46 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.13 0.27 -35.63 2 3 1 41 286.395 2 ↓

Analogs

390424
390424
390426
390426
390428
390428
390430
390430
601314
601314

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Popular Name: Mepenzolate bromide Mepenzolate bromide

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -1.39 11.7 -35.52 1 4 1 47 340.443 5 ↓

Analogs

632
632
1747999
1747999
1748000
1748000
1748002
1748002

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Popular Name: Mepiperphenidol Mepiperphenidol

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.09 2.1 -30.43 1 2 1 20 290.471 6 ↓

Analogs

6588
6588
154964
154964
897002
897002
1530812
1530812
1530814
1530814

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Popular Name: Mepivacaine hydrochloride Mepivacaine hydrochloride

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.91 7.98 -35.55 2 3 1 34 247.362 2 ↓

Analogs

13726117
13726117
13726124
13726124
13726127
13726127
13726139
13726139
13726142
13726142

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Popular Name: LS-132189 LS-132189

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NMD3B-3-E Glutamate [NMDA] Receptor Subunit 3B (cluster #3 Of 6), Eukaryotic Eukaryotes 1190 0.49 Binding ≤ 10μM
NMDE2-1-E Glutamate [NMDA] Receptor Subunit Epsilon 2 (cluster #1 Of 5), Eukaryotic Eukaryotes 1190 0.49 Binding ≤ 10μM
NMDE3-1-E Glutamate [NMDA] Receptor Subunit Epsilon 3 (cluster #1 Of 4), Eukaryotic Eukaryotes 1190 0.49 Binding ≤ 10μM
NMDE4-3-E Glutamate [NMDA] Receptor Subunit Epsilon 4 (cluster #3 Of 6), Eukaryotic Eukaryotes 1190 0.49 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 11 0.66 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRM_RAT P33535 Mu Opioid Receptor, Rat 11 0.66 Binding ≤ 1μM
NMD3B_RAT Q8VHN2 Glutamate [NMDA] Receptor Subunit 3B, Rat 1190 0.49 Binding ≤ 10μM
NMDE2_RAT Q00960 Glutamate [NMDA] Receptor Subunit Epsilon 2, Rat 1190 0.49 Binding ≤ 10μM
NMDE3_RAT Q00961 Glutamate [NMDA] Receptor Subunit Epsilon 3, Rat 1190 0.49 Binding ≤ 10μM
NMDE4_RAT Q62645 Glutamate [NMDA] Receptor Subunit Epsilon 4, Rat 1190 0.49 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 11 0.66 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.92 5.71 -38.38 2 2 1 25 232.347 0 ↓

Analogs

4213908
4213908
11681418
11681418
29401107
29401107
29401110
29401110

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Popular Name: cyclopropylmethyl-methoxy-methyl-BLAHol cyclopropylmethyl-methoxy-methyl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.01 -0.5 -40.72 2 3 1 33 288.411 3 ↓

Analogs

1999515
1999515
5736133
5736133
5752294
5752294

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Popular Name: adol adol

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.94 0.87 -41.69 2 3 1 41 324.444 4 ↓

Analogs

2555353
2555353
2555354
2555354
7996680
7996680
13726175
13726175
13726178
13726178

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Popular Name: SKF-10047 SKF-10047

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NMD3B-3-E Glutamate [NMDA] Receptor Subunit 3B (cluster #3 Of 6), Eukaryotic Eukaryotes 504 0.46 Binding ≤ 10μM
NMDE2-1-E Glutamate [NMDA] Receptor Subunit Epsilon 2 (cluster #1 Of 5), Eukaryotic Eukaryotes 504 0.46 Binding ≤ 10μM
NMDE3-1-E Glutamate [NMDA] Receptor Subunit Epsilon 3 (cluster #1 Of 4), Eukaryotic Eukaryotes 504 0.46 Binding ≤ 10μM
NMDE4-3-E Glutamate [NMDA] Receptor Subunit Epsilon 4 (cluster #3 Of 6), Eukaryotic Eukaryotes 504 0.46 Binding ≤ 10μM
OPRD-1-E Delta Opioid Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 6 0.61 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1 0.66 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 4 0.62 Binding ≤ 10μM
Z100491-1-O Sigma 2 Receptor (cluster #1 Of 2), Other Other 3200 0.40 Binding ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 5012 0.39 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_MOUSE P32300 Delta Opioid Receptor, Mouse 5.5 0.61 Binding ≤ 1μM
NMD3B_RAT Q8VHN2 Glutamate [NMDA] Receptor Subunit 3B, Rat 504 0.46 Binding ≤ 1μM
NMDE2_RAT Q00960 Glutamate [NMDA] Receptor Subunit Epsilon 2, Rat 504 0.46 Binding ≤ 1μM
NMDE3_RAT Q00961 Glutamate [NMDA] Receptor Subunit Epsilon 3, Rat 504 0.46 Binding ≤ 1μM
NMDE4_RAT Q62645 Glutamate [NMDA] Receptor Subunit Epsilon 4, Rat 504 0.46 Binding ≤ 1μM
OPRK_MOUSE P33534 Kappa Opioid Receptor, Mouse 0.3 0.70 Binding ≤ 1μM
OPRM_MOUSE P42866 Mu Opioid Receptor, Mouse 0.9 0.67 Binding ≤ 1μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 3.6 0.62 Binding ≤ 1μM
OPRD_MOUSE P32300 Delta Opioid Receptor, Mouse 5.5 0.61 Binding ≤ 10μM
NMD3B_RAT Q8VHN2 Glutamate [NMDA] Receptor Subunit 3B, Rat 504 0.46 Binding ≤ 10μM
NMDE2_RAT Q00960 Glutamate [NMDA] Receptor Subunit Epsilon 2, Rat 504 0.46 Binding ≤ 10μM
NMDE3_RAT Q00961 Glutamate [NMDA] Receptor Subunit Epsilon 3, Rat 504 0.46 Binding ≤ 10μM
NMDE4_RAT Q62645 Glutamate [NMDA] Receptor Subunit Epsilon 4, Rat 504 0.46 Binding ≤ 10μM
OPRK_MOUSE P33534 Kappa Opioid Receptor, Mouse 0.3 0.70 Binding ≤ 10μM
OPRM_MOUSE P42866 Mu Opioid Receptor, Mouse 0.9 0.67 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 3.6 0.62 Binding ≤ 10μM
Z100491 Z100491 Sigma 2 Receptor 3200 0.40 Binding ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 5011.87234 0.39 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.56 6.87 -36.86 2 2 1 25 258.385 2 ↓

Analogs

3874575
3874575
3874576
3874576
3874577
3874577

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Popular Name: Oxapium iodide Oxapium iodide

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.02 13.47 -34.35 0 3 1 18 344.519 4 ↓

Analogs

525860
525860
2034193
2034193
2040947
2040947
2040948
2040948
11616653
11616653

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Popular Name: BA-253 BA-253

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -2.56 0.12 -33.81 1 5 1 59 332.42 6 ↓

Analogs

27844230
27844230
27844236
27844236
27846846
27846846
27846853
27846853
27846861
27846861

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Popular Name: methoxy(methyl)BLAHone methoxy(methyl)BLAHone

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.73 6.64 -57.96 1 4 1 40 300.378 1 ↓
Hi High (pH 8-9.5) 1.73 4.97 -13.48 0 4 0 39 299.37 1 ↓

Analogs

1999426
1999426

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Popular Name: USAN) USAN)

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.27 -2.48 -39.17 4 5 1 68 350.87 5 ↓

Analogs

595
595
155894
155894
155896
155896
155897
155897
394464
394464

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Popular Name: INN INN

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.92 3.62 -38.48 1 3 1 30 290.427 6 ↓

Analogs

155894
155894
155896
155896
155897
155897
394464
394464
394465
394465

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Popular Name: ium ium

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.33 5.38 -35.44 0 3 1 26 304.454 6 ↓

Analogs

20242
20242
1482087
1482087
1699600
1699600
2015833
2015833

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Popular Name: Pentazocine Pentazocine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NMD3B-3-E Glutamate [NMDA] Receptor Subunit 3B (cluster #3 Of 6), Eukaryotic Eukaryotes 842 0.40 Binding ≤ 10μM
NMDE2-2-E Glutamate [NMDA] Receptor Subunit Epsilon 2 (cluster #2 Of 5), Eukaryotic Eukaryotes 842 0.40 Binding ≤ 10μM
NMDE3-1-E Glutamate [NMDA] Receptor Subunit Epsilon 3 (cluster #1 Of 4), Eukaryotic Eukaryotes 842 0.40 Binding ≤ 10μM
NMDE4-3-E Glutamate [NMDA] Receptor Subunit Epsilon 4 (cluster #3 Of 6), Eukaryotic Eukaryotes 842 0.40 Binding ≤ 10μM
OPRD-1-E Delta Opioid Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 49 0.49 Binding ≤ 10μM
OPRD-1-E Delta Opioid Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 87 0.47 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 3 0.57 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 75 0.47 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 7 0.54 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 87 0.47 Binding ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 9 0.54 Binding ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 87 0.47 Binding ≤ 10μM
Z100491-1-O Sigma 2 Receptor (cluster #1 Of 2), Other Other 29 0.50 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_RAT P33533 Delta Opioid Receptor, Rat 12.5 0.53 Binding ≤ 1μM
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 180 0.45 Binding ≤ 1μM
NMD3B_RAT Q8VHN2 Glutamate [NMDA] Receptor Subunit 3B, Rat 842 0.40 Binding ≤ 1μM
NMDE2_RAT Q00960 Glutamate [NMDA] Receptor Subunit Epsilon 2, Rat 842 0.40 Binding ≤ 1μM
NMDE3_RAT Q00961 Glutamate [NMDA] Receptor Subunit Epsilon 3, Rat 842 0.40 Binding ≤ 1μM
NMDE4_RAT Q62645 Glutamate [NMDA] Receptor Subunit Epsilon 4, Rat 842 0.40 Binding ≤ 1μM
OPRK_RAT P34975 Kappa Opioid Receptor, Rat 12.5 0.53 Binding ≤ 1μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 75 0.47 Binding ≤ 1μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 3.9 0.56 Binding ≤ 1μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 12.5 0.53 Binding ≤ 1μM
Z100491 Z100491 Sigma 2 Receptor 29 0.50 Binding ≤ 1μM
SGMR1_RAT Q9R0C9 Sigma Opioid Receptor, Rat 12.5 0.53 Binding ≤ 1μM
SGMR1_HUMAN Q99720 Sigma Opioid Receptor, Human 3.77 0.56 Binding ≤ 1μM
SGMR1_CAVPO Q60492 Sigma-1 Receptor, Guinea Pig 3.09 0.57 Binding ≤ 1μM
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 180 0.45 Binding ≤ 10μM
OPRD_RAT P33533 Delta Opioid Receptor, Rat 12.5 0.53 Binding ≤ 10μM
NMD3B_RAT Q8VHN2 Glutamate [NMDA] Receptor Subunit 3B, Rat 842 0.40 Binding ≤ 10μM
NMDE2_RAT Q00960 Glutamate [NMDA] Receptor Subunit Epsilon 2, Rat 842 0.40 Binding ≤ 10μM
NMDE3_RAT Q00961 Glutamate [NMDA] Receptor Subunit Epsilon 3, Rat 842 0.40 Binding ≤ 10μM
NMDE4_RAT Q62645 Glutamate [NMDA] Receptor Subunit Epsilon 4, Rat 842 0.40 Binding ≤ 10μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 75 0.47 Binding ≤ 10μM
OPRK_RAT P34975 Kappa Opioid Receptor, Rat 12.5 0.53 Binding ≤ 10μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 3.9 0.56 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 12.5 0.53 Binding ≤ 10μM
Z100491 Z100491 Sigma 2 Receptor 29 0.50 Binding ≤ 10μM
SGMR1_RAT Q9R0C9 Sigma Opioid Receptor, Rat 12.5 0.53 Binding ≤ 10μM
SGMR1_HUMAN Q99720 Sigma Opioid Receptor, Human 3.77 0.56 Binding ≤ 10μM
SGMR1_CAVPO Q60492 Sigma-1 Receptor, Guinea Pig 3.09 0.57 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.59 0.88 -38.19 2 2 1 24 286.439 2 ↓

Analogs

2016061
2016061
34595064
34595064
34595065
34595065
34595066
34595066

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Popular Name: dil dil

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.21 3.23 -39.45 1 5 1 49 336.452 8 ↓

Analogs

2003697
2003697

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Popular Name: 31252-S 31252-S

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.71 6.49 -37.83 2 4 1 51 273.356 4 ↓

Analogs

2041016
2041016

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Popular Name: INN INN

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.84 2.96 -29.57 1 3 1 24 275.416 5 ↓

Analogs

4214151
4214151

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Popular Name: INN) INN)

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.76 2.16 -30.89 2 3 1 42 338.471 7 ↓

Analogs

204584
204584
39102423
39102423
39102424
39102424
39110556
39110556
39110558
39110558

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Popular Name: 2-(Piperidylmethyl)-1-cyclohexanone hydrochloride 2-(Piperidylmethyl)-1-cyclohexan…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.20 7.83 -34.69 1 2 1 22 196.314 2 ↓

Analogs

5117603
5117603
5117619
5117619
13099542
13099542
29321221
29321221
29321225
29321225

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Popular Name: Ro-038799 Ro-038799

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.57 8.49 -52.1 2 7 1 88 255.298 5 ↓
Lo Low (pH 4.5-6) 0.57 8.96 -97.34 3 7 2 90 256.306 5 ↓

Analogs

1019594
1019594

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Popular Name: PIPEROXAN PIPEROXAN

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADA2A-1-E Alpha-2a Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 95 0.58 Binding ≤ 10μM
ADA2B-3-E Alpha-2b Adrenergic Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 95 0.58 Binding ≤ 10μM
ADA2C-1-E Alpha-2c Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 95 0.58 Binding ≤ 10μM
Z104304-1-O Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other Other 720 0.51 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z104304 Z104304 Adrenergic Receptor Alpha-1 720 0.51 Binding ≤ 1μM
ADA2A_RAT P22909 Alpha-2a Adrenergic Receptor, Rat 140 0.56 Binding ≤ 1μM
ADA2B_RAT P19328 Alpha-2b Adrenergic Receptor, Rat 140 0.56 Binding ≤ 1μM
ADA2C_RAT P22086 Alpha-2c Adrenergic Receptor, Rat 140 0.56 Binding ≤ 1μM
Z104304 Z104304 Adrenergic Receptor Alpha-1 720 0.51 Binding ≤ 10μM
ADA2A_RAT P22909 Alpha-2a Adrenergic Receptor, Rat 140 0.56 Binding ≤ 10μM
ADA2B_RAT P19328 Alpha-2b Adrenergic Receptor, Rat 140 0.56 Binding ≤ 10μM
ADA2C_RAT P22086 Alpha-2c Adrenergic Receptor, Rat 140 0.56 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.40 7.75 -36.22 1 3 1 23 234.319 2 ↓

Analogs

1747999
1747999
1748000
1748000
1748002
1748002
455
455

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Popular Name: Piperphenidol Piperphenidol

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.70 9.28 -33.13 2 2 1 25 276.444 6 ↓

Analogs

403682
403682
59773689
59773689

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Popular Name: MI MI

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.98 -1.6 -35.96 3 2 1 36 268.38 3 ↓

Analogs

1996127
1996127

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Popular Name: caine caine

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.68 5.81 -39.78 4 4 1 69 249.334 5 ↓

Parameters Provided:

ring.id = 10
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 10 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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