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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

4975327
4975327
4975331
4975331
4975334
4975334
4577734
4577734
4577735
4577735

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Popular Name: Methyl Jasmonate Methyl Jasmonate

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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) 2.12 3.26 -7.02 0 3 0 43 224.3 6 ↓

Analogs

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Popular Name: ethyl 4-acetyl-3,5-dimethyl-1h-pyrrole-2-carboxylate ethyl 4-acetyl-3,5-dimethyl-1h-p…

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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 5.5 -9.44 1 4 0 59 209.245 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Ethyl (3R,S)-2,2-difluoro-3-hydroxy-3-(2,2-dimethyldioxolan-4-yl)propionate Ethyl (3R,S)-2,2-difluoro-3-hydr…

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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) 1.16 2.88 -9.25 1 5 0 65 254.229 5 ↓
Hi High (pH 8-9.5) 1.16 3.53 -44.89 0 5 -1 68 253.221 5 ↓

Analogs

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Popular Name: Ethyl (3R,S)-2,2-difluoro-3-hydroxy-3-(2,2-dimethyldioxolan-4-yl)propionate Ethyl (3R,S)-2,2-difluoro-3-hydr…

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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) 1.16 2.86 -9.66 1 5 0 65 254.229 5 ↓
Hi High (pH 8-9.5) 1.16 3.61 -43.24 0 5 -1 68 253.221 5 ↓

Analogs

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Popular Name: Ethyl (3R,S)-2,2-difluoro-3-hydroxy-3-(2,2-dimethyldioxolan-4-yl)propionate Ethyl (3R,S)-2,2-difluoro-3-hydr…

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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) 1.16 2.88 -9.63 1 5 0 65 254.229 5 ↓
Hi High (pH 8-9.5) 1.16 3.63 -43.1 0 5 -1 68 253.221 5 ↓

Analogs

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Popular Name: Biacetyl dioxime Biacetyl dioxime

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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) 0.30 -2.24 -4.9 2 4 0 65 116.12 1 ↓

Analogs

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Popular Name: Diaminomaleonitrile Diaminomaleonitrile

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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) -0.56 -1.07 -9.54 4 4 0 100 108.104 0 ↓

Analogs

4082362
4082362
4082363
4082363
4277011
4277011
4429850
4429850
4583026
4583026

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Popular Name: (1S,4S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one (1S,4S)-1,7,7-trimethylbicyclo[2…

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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) 2.16 5.58 -4.63 0 1 0 17 152.237 0 ↓

Analogs

32006007
32006007
32006832
32006832

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Popular Name: 7-Methylindolin-2-one 7-Methylindolin-2-one

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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) 1.51 3.62 -6.3 1 2 0 29 147.177 0 ↓

Analogs

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Popular Name: Boc-D-3-Benzothienylalanine Boc-D-3-Benzothienylalanine

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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) 3.41 -0.51 -54.44 1 5 -1 78 320.39 6 ↓

Analogs

44216871
44216871
44216874
44216874
2586164
2586164

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Popular Name: 3-Amino-3-(3-hydroxy-4-methoxyphenyl)propanoic acid 3-Amino-3-(3-hydroxy-4-methoxyph…

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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) -1.72 0.25 -46.14 4 5 0 97 211.217 4 ↓

Analogs

12649959
12649959
44216871
44216871
44216874
44216874

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Popular Name: (R)-3-(3-HYDROXY-4-METHOXYPHENYL)-BETA-ALANINE (R)-3-(3-HYDROXY-4-METHOXYPHENYL…

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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) -1.72 0.23 -46.31 4 5 0 97 211.217 4 ↓

Analogs

2597519
2597519
34381230
34381230
39295401
39295401

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Popular Name: L-3-benzothienylalanine L-3-benzothienylalanine

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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) -0.34 4.54 -36.27 3 3 0 68 221.281 3 ↓

Analogs

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Popular Name: 5-Aminouracil 5-Aminouracil

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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 -3.4 -10.65 4 5 0 91 127.103 0 ↓

Analogs

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Popular Name: 6-Methoxyquinoxalin-2(1H)-one 6-Methoxyquinoxalin-2(1H)-one

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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) 0.77 0.99 -8.6 1 4 0 55 176.175 1 ↓

Analogs

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Popular Name: 5-Chloro-2-methylpyrimidin-4(3H)-one 5-Chloro-2-methylpyrimidin-4(3H)…

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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) 0.37 1.72 -10.1 1 3 0 46 144.561 0 ↓
Mid Mid (pH 6-8) 0.83 -0.31 -40.21 0 3 -1 49 143.553 0 ↓

Analogs

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Popular Name: 3-(Trifluoromethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]pyridine 3-(Trifluoromethyl)-4,5,6,7-tetr…

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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

Analogs

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Popular Name: 2-Methyl-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine 2-Methyl-4,5,6,7-tetrahydro-3H-i…

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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

Analogs

39957137
39957137
39957140
39957140
2389678
2389678

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Popular Name: Cbz-L-Isoleucine Cbz-L-Isoleucine

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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) 2.74 0.16 -52.29 1 5 -1 78 264.301 7 ↓

Analogs

37115768
37115768

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Popular Name: N-(2-Acetamido)iminodiacetic acid N-(2-Acetamido)iminodiacetic acid

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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) -2.65 -2.42 -63.28 3 7 -1 127 189.147 6 ↓

Analogs

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Popular Name: 2-Benzyl-5-nitroisoindoline 2-Benzyl-5-nitroisoindoline

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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) 2.66 7.84 -6.89 0 4 0 49 254.289 3 ↓
Mid Mid (pH 6-8) 2.66 10.37 -52.3 1 4 1 50 255.297 3 ↓

Analogs

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Popular Name: Quinine Quinine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SCN1A-1-E Sodium Channel Protein Type I Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 4400 0.31 Binding ≤ 10μM
SCN2A-2-E Sodium Channel Protein Type II Alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 4400 0.31 Binding ≤ 10μM
SCN3A-1-E Sodium Channel Protein Type III Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 4400 0.31 Binding ≤ 10μM
SCN8A-1-E Sodium Channel Protein Type VIII Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 4400 0.31 Binding ≤ 10μM
CP2D6-1-E Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic Eukaryotes 610 0.36 ADME/T ≤ 10μM
CP2DI-1-E Cytochrome P450 2D18 (cluster #1 Of 1), Eukaryotic Eukaryotes 1700 0.34 ADME/T ≤ 10μM
CP2DQ-1-E Cytochrome P450 2D2 (cluster #1 Of 1), Eukaryotic Eukaryotes 94 0.41 ADME/T ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 652 0.36 Functional ≤ 10μM
Z50426-6-O Plasmodium Falciparum (isolate K1 / Thailand) (cluster #6 Of 9), Other Other 81 0.41 Functional ≤ 10μM
Z50460-2-O Leishmania Major (cluster #2 Of 4), Other Other 9530 0.29 Functional ≤ 10μM
Z81138-1-O ScN2a (Scrapie-infected Neuroblastoma Cells) (cluster #1 Of 3), Other Other 10000 0.29 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SCN1A_HUMAN P35498 Sodium Channel Protein Type I Alpha Subunit, Human 4400 0.31 Binding ≤ 10μM
SCN2A_HUMAN Q99250 Sodium Channel Protein Type II Alpha Subunit, Human 4400 0.31 Binding ≤ 10μM
SCN3A_HUMAN Q9NY46 Sodium Channel Protein Type III Alpha Subunit, Human 4400 0.31 Binding ≤ 10μM
SCN8A_HUMAN Q9UQD0 Sodium Channel Protein Type VIII Alpha Subunit, Human 4400 0.31 Binding ≤ 10μM
Z50460 Z50460 Leishmania Major 9410 0.29 Functional ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 100 0.41 Functional ≤ 10μM
Z50426 Z50426 Plasmodium Falciparum (isolate K1 / Thailand) 12 0.46 Functional ≤ 10μM
Z81138 Z81138 ScN2a (Scrapie-infected Neuroblastoma Cells) 10000 0.29 Functional ≤ 10μM
CP2DI_RAT Q64680 Cytochrome P450 2D18, Rat 1700 0.34 ADME/T ≤ 10μM
CP2DQ_RAT P10634 Cytochrome P450 2D2, Rat 94 0.41 ADME/T ≤ 10μM
CP2D6_HUMAN P10635 Cytochrome P450 2D6, Human 1800 0.34 ADME/T ≤ 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) 3.06 7.18 -40.05 2 4 1 47 325.432 4 ↓
Lo Low (pH 4.5-6) 3.06 7.62 -89.58 3 4 2 48 326.44 4 ↓

Analogs

1226846
1226846

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Popular Name: Sirtinol Sirtinol

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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) 5.67 10.99 -15.22 2 4 0 62 394.474 5 ↓
Hi High (pH 8-9.5) 5.67 11.77 -66.25 1 4 -1 65 393.466 5 ↓
Hi High (pH 8-9.5) 5.67 10.87 -52.68 1 4 -1 65 393.466 5 ↓

Analogs

34458333
34458333

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Popular Name: Methyl 4-Boc-aminothiophene-3-carboxylate Methyl 4-Boc-aminothiophene-3-ca…

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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) 2.18 1.15 -7.35 1 5 0 64 257.311 5 ↓

Analogs

5157919
5157919
6117108
6117108

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Popular Name: Fluorescein Fluorescein

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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) 3.69 5.23 -12.47 2 5 0 76 332.311 0 ↓
Hi High (pH 8-9.5) 3.69 6 -49.46 1 5 -1 79 331.303 0 ↓

Analogs

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Popular Name: cis-Dimethyl 1-benzylpyrrolidine-3,4-dicarboxylate cis-Dimethyl 1-benzylpyrrolidine…

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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

Analogs

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Popular Name: Hyodeoxycholic acid sodium salt Hyodeoxycholic acid sodium salt

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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) 4.25 7.02 -49.84 2 4 -1 81 391.572 4 ↓
Lo Low (pH 4.5-6) 4.25 5.04 -9.96 3 4 0 78 392.58 4 ↓

Analogs

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Popular Name: Hyodeoxycholic acid sodium salt Hyodeoxycholic acid sodium salt

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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) 4.25 7.23 -49.55 2 4 -1 81 391.572 4 ↓
Lo Low (pH 4.5-6) 4.25 5.25 -10.49 3 4 0 78 392.58 4 ↓

Analogs

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Popular Name: Hyodeoxycholic acid sodium salt Hyodeoxycholic acid sodium salt

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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) 4.25 7.28 -52 2 4 -1 81 391.572 4 ↓
Lo Low (pH 4.5-6) 4.25 5.3 -9.53 3 4 0 78 392.58 4 ↓

Analogs

3918159
3918159

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Popular Name: Hyodeoxycholic acid sodium salt Hyodeoxycholic acid sodium salt

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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) 4.25 -2.59 -50.34 2 4 -1 80 391.572 4 ↓

Analogs

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Popular Name: Pantothenic acid Pantothenic acid

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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) -1.18 -0.92 -48.11 3 6 -1 110 218.229 6 ↓

Analogs

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Popular Name: (E)-3-(Pyridin-3-yl)acrylic acid (E)-3-(Pyridin-3-yl)acrylic acid

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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) 0.49 4.58 -48.23 0 3 -1 53 148.141 2 ↓
Lo Low (pH 4.5-6) 0.49 5.04 -61.2 1 3 0 54 149.149 2 ↓

Analogs

1576230
1576230

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Popular Name: Fmoc-Asn-OH Fmoc-Asn-OH

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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) 3.10 -3.05 -58.12 3 7 -1 121 353.354 7 ↓

Analogs

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Popular Name: 3-Oxoisoindoline-5-carbaldehyde 3-Oxoisoindoline-5-carbaldehyde

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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) 0.48 1.69 -11.82 1 3 0 46 161.16 1 ↓

Analogs

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Popular Name: Ethyl 3-oxoisoindoline-5-carboxylate Ethyl 3-oxoisoindoline-5-carboxy…

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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) 1.24 3.55 -16.1 1 4 0 55 205.213 3 ↓

Analogs

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Popular Name: Methyl 3-oxoisoindoline-5-carboxylate Methyl 3-oxoisoindoline-5-carbox…

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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) 0.86 2.61 -16.38 1 4 0 55 191.186 2 ↓

Analogs

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Popular Name: 2-((tert-Butoxycarbonyl)amino)ethyl methacrylate 2-((tert-Butoxycarbonyl)amino)et…

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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 4.11 -7.78 1 5 0 65 229.276 7 ↓

Analogs

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Popular Name: 8-Chloro-2-methyl-[1,2,4]triazolo[1,5-a]pyrazine 8-Chloro-2-methyl-[1,2,4]triazol…

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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) 0.75 3.4 -9.11 0 4 0 43 168.587 0 ↓

Analogs

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Popular Name: 5,6-Dibromoindolin-2-one 5,6-Dibromoindolin-2-one

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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) 2.63 4.1 -5.85 1 2 0 29 290.942 0 ↓

Analogs

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Popular Name: Pyrrolo[2,3-g]indazole-7,8(1H,6H)-dione Pyrrolo[2,3-g]indazole-7,8(1H,6H…

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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) 0.47 0.69 -14.3 2 5 0 79 187.158 0 ↓
Hi High (pH 8-9.5) 0.93 -1.27 -47.57 1 5 -1 82 186.15 0 ↓
Hi High (pH 8-9.5) 0.93 -1.2 -61.69 1 5 -1 82 186.15 0 ↓

Analogs

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Popular Name: 7-Chloroisoindolin-1-one 7-Chloroisoindolin-1-one

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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) 1.35 2.47 -12.33 1 2 0 29 167.595 0 ↓

Analogs

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Popular Name: 1-Benzyl-4-(4-methylpiperidin-4-yl)piperazine 1-Benzyl-4-(4-methylpiperidin-4-…

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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

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Popular Name: 4-(Hydroxymethyl)pyridin-3-ol hydrochloride 4-(Hydroxymethyl)pyridin-3-ol hy…

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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

Analogs

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Popular Name: (S)-Benzyl 2,6-diaminohexanoate dihydrochloride (S)-Benzyl 2,6-diaminohexanoate …

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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

Analogs

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Popular Name: 4-Bromobenzo[d]thiazol-2(3H)-one 4-Bromobenzo[d]thiazol-2(3H)-one

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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

Analogs

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Popular Name: (1R,2R)-1,2-Di(4'-methoxyphenyl)-1,2-diaminoethane (1R,2R)-1,2-Di(4'-methoxyphenyl)…

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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

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Popular Name: 3-Amino-3-(4-bromophenyl)propanoic acid 3-Amino-3-(4-bromophenyl)propano…

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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) -0.25 4.66 -38.17 3 3 0 68 244.088 3 ↓
Hi High (pH 8-9.5) -0.25 4.34 -43.95 2 3 -1 66 243.08 3 ↓

Analogs

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Popular Name: BOC-L-3,5-DIFLUOROPHE BOC-L-3,5-DIFLUOROPHE

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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) 2.77 1.82 -48.52 1 5 -1 78 300.281 6 ↓

Analogs

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Popular Name: D-(+)-Camphoric acid D-(+)-Camphoric acid

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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) 1.35 6.51 -98.89 0 4 -2 80 198.218 2 ↓
Lo Low (pH 4.5-6) 1.35 4.59 -46.26 1 4 -1 77 199.226 2 ↓

Analogs

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Popular Name: (1S,3R)-1,2,2-Trimethylcyclopentane-1,3-dicarboxylic acid (1S,3R)-1,2,2-Trimethylcyclopent…

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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) 1.35 6.5 -111 0 4 -2 80 198.218 2 ↓
Lo Low (pH 4.5-6) 1.35 4.61 -50.71 1 4 -1 77 199.226 2 ↓

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