UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,5'R)-trihydroxy-5'-tetramethyl-spiro[BLAH-2,2'-tetrahydropyran]one (2R,5'R)-trihydroxy-5'-tetrameth…

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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) 3.15 3.96 -8.85 3 6 0 96 462.627 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,5'R)-trihydroxy-5'-tetramethyl-spiro[BLAH-2,2'-tetrahydropyran]one (2R,5'R)-trihydroxy-5'-tetrameth…

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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) 3.15 3.64 -9.87 3 6 0 96 462.627 0 ↓

Analogs

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Popular Name: 3-(6,7-dimethoxyspiro[2,3-dihydro-1H-isoquinolin-2-ium-4,1'-cyclopentane]-2-yl)propionic-acid-methyl 3-(6,7-dimethoxyspiro[2,3-dihydr…

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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) 2.45 3.03 -49.18 1 5 1 49 334.436 6 ↓

Analogs

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Popular Name: (2S)-4-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-decalin-1-yl]-2-hydroxy-2-methyl-butanoic (2S)-4-[(1R,2R,4aS,8aS)-2-hydrox…

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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) 3.53 5.74 -47.99 2 4 -1 81 325.469 4 ↓

Analogs

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Popular Name: Huperzine A Huperzine A

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACES-1-E Acetylcholinesterase (cluster #1 Of 12), Eukaryotic Eukaryotes 94 0.55 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACES_TORCA P04058 Acetylcholinesterase, Torca 11.4 0.62 Binding ≤ 1μM
ACES_ELEEL O42275 Acetylcholinesterase, Eleel 120 0.54 Binding ≤ 1μM
ACES_RAT P37136 Acetylcholinesterase, Rat 114 0.54 Binding ≤ 1μM
ACES_BOVIN P23795 Acetylcholinesterase, Bovin 23.6 0.59 Binding ≤ 1μM
ACES_HUMAN P22303 Acetylcholinesterase, Human 150 0.53 Binding ≤ 1μM
ACES_RAT P37136 Acetylcholinesterase, Rat 114 0.54 Binding ≤ 10μM
ACES_BOVIN P23795 Acetylcholinesterase, Bovin 23.6 0.59 Binding ≤ 10μM
ACES_HUMAN P22303 Acetylcholinesterase, Human 150 0.53 Binding ≤ 10μM
ACES_TORCA P04058 Acetylcholinesterase, Torca 11.4 0.62 Binding ≤ 10μM
ACES_ELEEL O42275 Acetylcholinesterase, Eleel 120 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) 2.65 4.33 -56.88 4 3 1 61 243.33 0 ↓

Analogs

15973598
15973598

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Popular Name: [6-keto-6-(ketoBLAHyl)hexyl]ammonium [6-keto-6-(ketoBLAHyl)hexyl]ammo…

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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) 0.54 -2.71 -63.87 3 5 1 69 304.414 5 ↓

Analogs

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Popular Name: 9-CIS-RETINOIC ACID 9-CIS-RETINOIC ACID

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
RARA-1-E Retinoic Acid Receptor Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 7 0.52 Binding ≤ 10μM
RARB-2-E Retinoic Acid Receptor Beta (cluster #2 Of 2), Eukaryotic Eukaryotes 7 0.52 Binding ≤ 10μM
RARG-2-E Retinoic Acid Receptor Gamma (cluster #2 Of 2), Eukaryotic Eukaryotes 17 0.49 Binding ≤ 10μM
RXRA-1-E Retinoid X Receptor Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 32 0.48 Binding ≤ 10μM
RXRB-2-E Retinoid X Receptor Beta (cluster #2 Of 2), Eukaryotic Eukaryotes 15 0.50 Binding ≤ 10μM
RXRG-1-E Retinoid X Receptor Gamma (cluster #1 Of 1), Eukaryotic Eukaryotes 4 0.53 Binding ≤ 10μM
RARA-1-E Retinoic Acid Receptor Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 304 0.41 Functional ≤ 10μM
RARB-1-E Retinoic Acid Receptor Beta (cluster #1 Of 1), Eukaryotic Eukaryotes 52 0.46 Functional ≤ 10μM
RARG-1-E Retinoic Acid Receptor Gamma (cluster #1 Of 1), Eukaryotic Eukaryotes 74 0.45 Functional ≤ 10μM
RXRA-1-E Retinoid X Receptor Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 13 0.50 Functional ≤ 10μM
RXRB-1-E Retinoid X Receptor Beta (cluster #1 Of 1), Eukaryotic Eukaryotes 4 0.53 Functional ≤ 10μM
RXRG-2-E Retinoid X Receptor Gamma (cluster #2 Of 2), Eukaryotic Eukaryotes 5 0.53 Functional ≤ 10μM
Z50594-7-O Mus Musculus (cluster #7 Of 9), Other Other 58 0.46 Functional ≤ 10μM
Z80156-5-O HL-60 (Promyeloblast Leukemia Cells) (cluster #5 Of 12), Other Other 2 0.55 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
RARA_MOUSE P11416 Retinoic Acid Receptor Alpha, Mouse 7 0.52 Binding ≤ 1μM
RARA_HUMAN P10276 Retinoic Acid Receptor Alpha, Human 102 0.44 Binding ≤ 1μM
RARB_HUMAN P10826 Retinoic Acid Receptor Beta, Human 0.5 0.59 Binding ≤ 1μM
RARB_MOUSE P22605 Retinoic Acid Receptor Beta, Mouse 7 0.52 Binding ≤ 1μM
RARG_MOUSE P18911 Retinoic Acid Receptor Gamma, Mouse 17 0.49 Binding ≤ 1μM
RARG_HUMAN P13631 Retinoic Acid Receptor Gamma, Human 0.8 0.58 Binding ≤ 1μM
RXRA_HUMAN P19793 Retinoid X Receptor Alpha, Human 1.5 0.56 Binding ≤ 1μM
RXRA_MOUSE P28700 Retinoid X Receptor Alpha, Mouse 200 0.43 Binding ≤ 1μM
RXRB_MOUSE P28704 Retinoid X Receptor Beta, Mouse 12 0.50 Binding ≤ 1μM
RXRB_HUMAN P28702 Retinoid X Receptor Beta, Human 11 0.51 Binding ≤ 1μM
RXRG_HUMAN P48443 Retinoid X Receptor Gamma, Human 13 0.50 Binding ≤ 1μM
RXRG_MOUSE P28705 Retinoid X Receptor Gamma, Mouse 124 0.44 Binding ≤ 1μM
RARA_MOUSE P11416 Retinoic Acid Receptor Alpha, Mouse 7 0.52 Binding ≤ 10μM
RARA_HUMAN P10276 Retinoic Acid Receptor Alpha, Human 102 0.44 Binding ≤ 10μM
RARB_MOUSE P22605 Retinoic Acid Receptor Beta, Mouse 7 0.52 Binding ≤ 10μM
RARB_HUMAN P10826 Retinoic Acid Receptor Beta, Human 0.5 0.59 Binding ≤ 10μM
RARG_MOUSE P18911 Retinoic Acid Receptor Gamma, Mouse 17 0.49 Binding ≤ 10μM
RARG_HUMAN P13631 Retinoic Acid Receptor Gamma, Human 0.8 0.58 Binding ≤ 10μM
RXRA_HUMAN P19793 Retinoid X Receptor Alpha, Human 1.5 0.56 Binding ≤ 10μM
RXRA_MOUSE P28700 Retinoid X Receptor Alpha, Mouse 200 0.43 Binding ≤ 10μM
RXRB_MOUSE P28704 Retinoid X Receptor Beta, Mouse 12 0.50 Binding ≤ 10μM
RXRB_HUMAN P28702 Retinoid X Receptor Beta, Human 11 0.51 Binding ≤ 10μM
RXRG_HUMAN P48443 Retinoid X Receptor Gamma, Human 13 0.50 Binding ≤ 10μM
RXRG_MOUSE P28705 Retinoid X Receptor Gamma, Mouse 124 0.44 Binding ≤ 10μM
Z80156 Z80156 HL-60 (Promyeloblast Leukemia Cells) 2 0.55 Functional ≤ 10μM
Z50594 Z50594 Mus Musculus 58 0.46 Functional ≤ 10μM
RARA_HUMAN P10276 Retinoic Acid Receptor Alpha, Human 102 0.44 Functional ≤ 10μM
RARB_HUMAN P10826 Retinoic Acid Receptor Beta, Human 3 0.54 Functional ≤ 10μM
RARG_HUMAN P13631 Retinoic Acid Receptor Gamma, Human 1 0.57 Functional ≤ 10μM
RXRA_HUMAN P19793 Retinoid X Receptor Alpha, Human 1.5 0.56 Functional ≤ 10μM
RXRA_RAT Q05343 Retinoid X Receptor Alpha, Rat 13 0.50 Functional ≤ 10μM
RXRB_HUMAN P28702 Retinoid X Receptor Beta, Human 200 0.43 Functional ≤ 10μM
RXRG_HUMAN P48443 Retinoid X Receptor Gamma, Human 11 0.51 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) 5.80 11.58 -54.7 0 2 -1 40 299.434 5 ↓
Lo Low (pH 4.5-6) 5.80 11.01 -5.25 1 2 0 37 300.442 5 ↓

Analogs

9034009
9034009
9034010
9034010

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Popular Name: (3R,3aR,4aR,5R,8aR,9aR)-3-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-4a-hydroxy-5-methoxy-5,8a-dime (3R,3aR,4aR,5R,8aR,9aR)-3-[[2-(3…

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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) 2.02 8.3 -56.63 3 7 1 91 462.607 8 ↓

Analogs

9034009
9034009
9034010
9034010

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,3aR,4aS,5R,8aR,9aR)-3-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-4a-hydroxy-5-methoxy-5,8a-dime (3R,3aR,4aS,5R,8aR,9aR)-3-[[2-(3…

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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) 2.02 8.51 -53.54 3 7 1 91 462.607 8 ↓

Analogs

12661804
12661804
12661805
12661805
9034009
9034009

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Popular Name: 2-(3,4-dimethoxyphenyl)ethylaminomethyl-hydroxy-methoxy-dimethyl-BLAHone 2-(3,4-dimethoxyphenyl)ethylamin…

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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) 2.02 -0.51 -50.63 3 7 1 90 462.607 8 ↓

Analogs

9034010
9034010
12661804
12661804
12661805
12661805

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Popular Name: 2-(3,4-dimethoxyphenyl)ethylaminomethyl-hydroxy-methoxy-dimethyl-BLAHone 2-(3,4-dimethoxyphenyl)ethylamin…

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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) 2.02 -0.3 -54.93 3 7 1 90 462.607 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-hydroxy-7-(4-methoxyphenyl)-1,3-benzoxathiol-2-one 5-hydroxy-7-(4-methoxyphenyl)-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) 3.20 -0.06 -8.36 1 4 0 59 274.297 2 ↓

Analogs

5817054
5817054

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Popular Name: [1-methyl-1-(oxoBLAHyl)-ethyl] [1-methyl-1-(oxoBLAHyl)-ethyl]

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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) 4.35 3.8 -15.31 0 5 0 65 328.364 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(2-hydroxyethylamino)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one 2-(2-hydroxyethylamino)-9,10-dim…

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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) 0.58 -5.24 -19.6 2 7 0 85 317.345 5 ↓

Analogs

1322496
1322496

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Popular Name: (2S)-2-(benzyloxycarbonylamino)propionic-acid-(2-ketochromen-7-yl)-ester (2S)-2-(benzyloxycarbonylamino)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) 4.69 2.34 -15.4 1 7 0 94 367.357 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7-methoxy-5H-pyrimido[5,4-b]indol-4-yl)-p-anisyl-amine (7-methoxy-5H-pyrimido[5,4-b]ind…

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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) 3.33 -2.46 -9.66 2 6 0 72 334.379 5 ↓

Analogs

2154560
2154560
2154563
2154563
6427003
6427003
6427033
6427033

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Popular Name: (6R,12aS)-2-isobutyl-6-p-cumenyl-6,7,12,12a-tetrahydro-3H-pyrazino[1,2-b]$b-carboline-1,4-quinone (6R,12aS)-2-isobutyl-6-p-cumenyl…

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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) 5.10 -0.06 -8.9 1 5 0 56 429.564 4 ↓

Analogs

2154560
2154560
2154563
2154563
6427003
6427003
6427033
6427033

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,12aS)-2-isobutyl-6-p-cumenyl-6,7,12,12a-tetrahydro-3H-pyrazino[1,2-b]$b-carboline-1,4-quinone (6S,12aS)-2-isobutyl-6-p-cumenyl…

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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) 5.10 -0.28 -8.3 1 5 0 56 429.564 4 ↓

Analogs

32222023
32222023

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Popular Name: 2-phenylindeno[1,2-b]pyridin-5-one 2-phenylindeno[1,2-b]pyridin-5-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) 4.21 0.83 -9.8 0 2 0 29 257.292 1 ↓

Analogs

5734580
5734580
5741430
5741430
3982482
3982482

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Popular Name: Oridonin Oridonin

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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 -0.48 -11.26 4 6 0 107 364.438 0 ↓

Analogs

5734580
5734580
5741430
5741430
12661785
12661785

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Popular Name: (1alpha,5beta,6beta,9beta,10alpha,14R)-1,6,7,14-tetrahydroxy-7,20-epoxykaur-16-en-15-one (1alpha,5beta,6beta,9beta,10alph…

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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 -6.38 -11.98 4 6 0 107 364.438 0 ↓

Analogs

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Popular Name: 3-ethyl-4-methyl-7-p-anisyloxy-coumarin 3-ethyl-4-methyl-7-p-anisyloxy-c…

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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) 4.92 3.18 -15.96 0 4 0 48 324.376 5 ↓

Analogs

4027981
4027981
4028456
4028456

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Popular Name: 7-[[(1S,4aS,8aR)-6-keto-2,5,5,8a-tetramethyl-4,4a,7,8-tetrahydro-1H-naphthalen-1-yl]methoxy]coumarin 7-[[(1S,4aS,8aR)-6-keto-2,5,5,8a…

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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) 5.33 12.12 -15.56 0 4 0 57 380.484 3 ↓

Analogs

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Popular Name: 1-phenyl-2-[(2S)-2-(3-pyridyl)-1-piperidyl]ethanone 1-phenyl-2-[(2S)-2-(3-pyridyl)-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

Analogs

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Popular Name: 3-[(3S,5S,8R,9S,10R,11R,13R,14S,17R)-5,11,14-trihydroxy-10,13-dimethyl-3-[(2R,3S,4R,5R,6S)-3,4,5-tri 3-[(3S,5S,8R,9S,10R,11R,13R,14S,…

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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 -1.75 -18.8 6 10 0 166 552.661 3 ↓

Analogs

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Popular Name: 3-[(3S,5S,8R,9S,10R,11R,13R,14S,17R)-5,11,14-trihydroxy-10,13-dimethyl-3-[(2R,3S,4R,5R,6R)-3,4,5-tri 3-[(3S,5S,8R,9S,10R,11R,13R,14S,…

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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 -0.64 -17.77 6 10 0 166 552.661 3 ↓

Analogs

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Popular Name: 3-[(3S,5S,8R,9S,10R,11R,13R,14S,17R)-5,11,14-trihydroxy-10,13-dimethyl-3-[(2R,3S,4S,5R,6S)-3,4,5-tri 3-[(3S,5S,8R,9S,10R,11R,13R,14S,…

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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 -0.7 -17.1 6 10 0 166 552.661 3 ↓

Analogs

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Popular Name: 3-[(3S,5S,8R,9S,10R,11R,13R,14S,17R)-5,11,14-trihydroxy-10,13-dimethyl-3-[(2R,3S,4S,5R,6R)-3,4,5-tri 3-[(3S,5S,8R,9S,10R,11R,13R,14S,…

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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 0.03 -20.13 6 10 0 166 552.661 3 ↓

Analogs

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Popular Name: [(2S,3R,4S,5S,6S)-3,5-dihydroxy-2-[(1S,2R)-3-hydroxy-2-[(1S)-1-hydroxy-2-[(E)-(2-hydroxyphenyl)methy [(2S,3R,4S,5S,6S)-3,5-dihydroxy-…

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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) -0.07 -4.57 -95.47 9 14 2 224 594.614 15 ↓
Hi High (pH 8-9.5) -0.07 -6.38 -20.56 7 14 0 220 592.598 15 ↓
Mid Mid (pH 6-8) -0.07 -5.44 -48.56 8 14 1 222 593.606 15 ↓

Analogs

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Popular Name: [(2S,3R,4R,5S,6S)-3,5-dihydroxy-2-[(1S,2R)-3-hydroxy-2-[(1S)-1-hydroxy-2-[(E)-(2-hydroxyphenyl)methy [(2S,3R,4R,5S,6S)-3,5-dihydroxy-…

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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) -0.07 -3.96 -97 9 14 2 224 594.614 15 ↓
Hi High (pH 8-9.5) -0.07 -5.68 -20.11 7 14 0 220 592.598 15 ↓
Mid Mid (pH 6-8) -0.07 -4.82 -47.72 8 14 1 222 593.606 15 ↓

Analogs

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Popular Name: [(2S,3R,4S,5R,6S)-3,5-dihydroxy-2-[(1S,2R)-3-hydroxy-2-[(1S)-1-hydroxy-2-[(E)-(2-hydroxyphenyl)methy [(2S,3R,4S,5R,6S)-3,5-dihydroxy-…

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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) -0.07 -3.75 -95.01 9 14 2 224 594.614 15 ↓
Hi High (pH 8-9.5) -0.07 -5.56 -21.79 7 14 0 220 592.598 15 ↓
Mid Mid (pH 6-8) -0.07 -4.6 -49.94 8 14 1 222 593.606 15 ↓

Analogs

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Popular Name: [(2S,3R,4R,5R,6S)-3,5-dihydroxy-2-[(1S,2R)-3-hydroxy-2-[(1S)-1-hydroxy-2-[(E)-(2-hydroxyphenyl)methy [(2S,3R,4R,5R,6S)-3,5-dihydroxy-…

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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) -0.07 -2.88 -96.39 9 14 2 224 594.614 15 ↓
Hi High (pH 8-9.5) -0.07 -4.61 -20.29 7 14 0 220 592.598 15 ↓
Mid Mid (pH 6-8) -0.07 -3.75 -47.13 8 14 1 222 593.606 15 ↓

Analogs

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Popular Name: 3-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-one 3-[[(2S)-1-ethylpyrrolidin-1-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) 2.74 0.36 -47.15 2 7 1 73 357.434 5 ↓

Analogs

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Popular Name: 3-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-one 3-[[(2R)-1-ethylpyrrolidin-1-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) 2.74 0.85 -39.96 2 7 1 73 357.434 5 ↓

Analogs

1322374
1322374
4183250
4183250
4183252
4183252
4794423
4794423
4794425
4794425

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Popular Name: (3R,4R)-3-phenylpiperidin-1-ium-4-carboxylic-acid-ethyl-ester (3R,4R)-3-phenylpiperidin-1-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) 2.56 0.55 -49.09 2 3 1 42 234.319 4 ↓

Analogs

41719832
41719832

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Popular Name: 2-(2-acridin-9-ylaminoacetyl)aminoacetic 2-(2-acridin-9-ylaminoacetyl)ami…

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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) 1.50 -3.7 -53.39 3 6 0 95 309.325 5 ↓

Analogs

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Popular Name: [6-[6-ethyl-4-keto-3-(4-methylthiazol-2-yl)chromen-7-yl]oxy-6-keto-hexyl]ammonium [6-[6-ethyl-4-keto-3-(4-methylth…

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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) 3.33 -0.02 -53.95 3 6 1 97 401.508 9 ↓

Analogs

39289775
39289775
39289776
39289776

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Popular Name: (4R)-4-benzamidohexanoate (4R)-4-benzamidohexanoate

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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) 1.78 5.78 -47.86 1 4 -1 69 234.275 6 ↓

Analogs

39289775
39289775
39289776
39289776

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Popular Name: (4S)-4-benzamidohexanoate (4S)-4-benzamidohexanoate

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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) 1.78 5.78 -47.85 1 4 -1 69 234.275 6 ↓

Analogs

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Popular Name: 1-{2-[(2-hydroxyethyl)(methyl)amino]ethyl}-3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione 1-{2-[(2-hydroxyethyl)(methyl)am…

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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) -0.54 -0.86 -36.97 2 8 1 86 282.324 5 ↓

Analogs

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Popular Name: 3,5-dihydroxy-8,10-dimethyl-4-nitro-2,8,10-triazabicyclo[4.4.0]deca-1,3,5-triene-7,9-dione 3,5-dihydroxy-8,10-dimethyl-4-ni…

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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) -0.87 4.47 -46.93 1 10 -1 146 267.177 1 ↓

Analogs

526070
526070
4565198
4565198

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Popular Name: (4aR,9bR)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-carboxylic-acid-ethyl-ester (4aR,9bR)-2,8-dimethyl-1,2,3,4,4…

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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
Ref Reference (pH 7) 2.85 1.84 -43.98 1 4 1 33 275.372 2 ↓

Analogs

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Popular Name: 2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]benzoate 2-[[4-[[2-(4-methoxyphenyl)acety…

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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) 3.91 -0.34 -62.15 2 7 -1 107 403.414 7 ↓

Analogs

4029437
4029437

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Popular Name: [4-methoxy-3-(1-piperidylmethyl)phenyl]BLAH [4-methoxy-3-(1-piperidylmethyl)…

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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) 4.40 -0.89 -99.44 4 4 2 46 377.532 4 ↓

Analogs

4029438
4029438

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Popular Name: [4-methoxy-3-(1-piperidylmethyl)phenyl]BLAH [4-methoxy-3-(1-piperidylmethyl)…

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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) 4.40 -0.89 -97.18 4 4 2 46 377.532 4 ↓

Analogs

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Popular Name: (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyl-tetrahydro (3R,4S,5S,6R,7R,9R,11R,12R,13S,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) 2.90 6.01 -45.41 5 14 1 184 748.972 8 ↓
Hi High (pH 8-9.5) 2.90 3.6 -17.6 4 14 0 183 747.964 8 ↓

Analogs

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Popular Name: (2R)-2-[[(2R)-2-[[(2R)-2-[[2-[[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-chromen-7-yl]oxyacetyl] (2R)-2-[[(2R)-2-[[(2R)-2-[[2-[[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) 0.62 10.94 -80.81 9 18 0 278 827.892 21 ↓

Analogs

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Popular Name: 29060-LE 29060-LE

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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) 5.56 13.58 -37.05 4 13 1 155 811.997 10 ↓

Analogs

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Popular Name: 7-[(1R,2E,5R)-2-hydroxyimino-5-[(Z,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-1-[(2S)-2-(3-pyridyl)-1-pipe 7-[(1R,2E,5R)-2-hydroxyimino-5-[…

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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) 6.08 11.92 -13.45 2 6 0 86 497.724 14 ↓
Lo Low (pH 4.5-6) 6.08 12.53 -31.72 3 6 1 87 498.732 14 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[(1R,2E,5R)-2-hydroxyimino-5-[(Z,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-1-[(2R)-2-(3-pyridyl)-1-pipe 7-[(1R,2E,5R)-2-hydroxyimino-5-[…

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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) 6.08 11.79 -15.22 2 6 0 86 497.724 14 ↓
Lo Low (pH 4.5-6) 6.08 12.4 -32.9 3 6 1 87 498.732 14 ↓
Lo Low (pH 4.5-6) 6.08 12.53 -31.96 3 6 1 87 498.732 14 ↓

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