UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

32627140
32627140
32627143
32627143
32627146
32627146

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Popular Name: isopropyl isopropyl

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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 3.31 -43.18 3 4 1 55 227.328 3 ↓

Analogs

32627140
32627140
32627143
32627143
32627146
32627146

Draw Identity 99% 90% 80% 70%

Popular Name: isopropyl isopropyl

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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 3.3 -47.7 3 4 1 55 227.328 3 ↓

Analogs

32627149
32627149
32627140
32627140
32627143
32627143

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Popular Name: isopropyl isopropyl

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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) 1.07 4.04 -49.96 3 4 1 57 227.328 2 ↓

Analogs

32627149
32627149
32627140
32627140
32627143
32627143

Draw Identity 99% 90% 80% 70%

Popular Name: isopropyl isopropyl

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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) 1.07 4.04 -48.95 3 4 1 57 227.328 2 ↓

Analogs

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Popular Name: (3aR,5S,7aS)-2-(4-methyl-3-nitro-phenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine (3aR,5S,7aS)-2-(4-methyl-3-nitro…

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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) 2.51 7.15 -54.85 3 5 1 77 276.36 2 ↓

Analogs

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Popular Name: (3aR,5R,7aS)-2-(4-methyl-3-nitro-phenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine (3aR,5R,7aS)-2-(4-methyl-3-nitro…

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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) 2.51 7.16 -50.79 3 5 1 77 276.36 2 ↓

Analogs

36267286
36267286
36267285
36267285
7010140
7010140

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Popular Name: (3aR,5S,7aS)-2-[(5-bromo-3-pyridyl)sulfonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine (3aR,5S,7aS)-2-[(5-bromo-3-pyrid…

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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 1.8 -53.17 3 5 1 78 361.285 2 ↓

Analogs

36267286
36267286
36267285
36267285
7010140
7010140

Draw Identity 99% 90% 80% 70%

Popular Name: (3aR,5R,7aS)-2-[(5-bromo-3-pyridyl)sulfonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine (3aR,5R,7aS)-2-[(5-bromo-3-pyrid…

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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 1.76 -53.09 3 5 1 78 361.285 2 ↓

Analogs

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Popular Name: N-[(3aS,5R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-methoxy-acetamide N-[(3aS,5R,7aR)-2,3,3a,4,5,6,7,7…

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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) 0.45 2.39 -46.28 3 4 1 55 213.301 3 ↓

Analogs

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Popular Name: N-[(3aS,5S,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-methoxy-acetamide N-[(3aS,5S,7aR)-2,3,3a,4,5,6,7,7…

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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) 0.45 2.39 -52.63 3 4 1 55 213.301 3 ↓

Analogs

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Popular Name: 1-[(3aR,5S,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methoxy-ethanone 1-[(3aR,5S,7aS)-5-amino-1,3,3a,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) -0.21 2.79 -52.43 3 4 1 57 213.301 2 ↓

Analogs

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Popular Name: 1-[(3aR,5R,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methoxy-ethanone 1-[(3aR,5R,7aS)-5-amino-1,3,3a,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) -0.21 2.81 -53.45 3 4 1 57 213.301 2 ↓

Analogs

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Popular Name: (3aR,5S,7aS)-2-(3-methyl-5-nitro-2-pyridyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine (3aR,5S,7aS)-2-(3-methyl-5-nitro…

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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 6.9 -48.79 3 6 1 90 277.348 2 ↓

Analogs

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Popular Name: (3aR,5R,7aS)-2-(3-methyl-5-nitro-2-pyridyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine (3aR,5R,7aS)-2-(3-methyl-5-nitro…

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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 6.9 -45.9 3 6 1 90 277.348 2 ↓

Analogs

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Popular Name: (3aR,5S,7aS)-2-pyridazin-3-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine (3aR,5S,7aS)-2-pyridazin-3-yl-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) 0.57 4.07 -55.38 3 4 1 57 219.312 1 ↓

Analogs

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Popular Name: (3aR,5R,7aS)-2-pyridazin-3-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine (3aR,5R,7aS)-2-pyridazin-3-yl-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) 0.57 4.03 -50.82 3 4 1 57 219.312 1 ↓

Analogs

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Popular Name: (3aR,5R,6S,7aS)-2-(2,2-diphenylethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol (3aR,5R,6S,7aS)-2-(2,2-diphenyle…

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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) 3.25 7.34 -41.07 3 3 1 45 338.471 4 ↓

Analogs

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Popular Name: 1-[(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(4,6,7-trimethylbenzofu 1-[(3aR,5S,6S,7aS)-5,6-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) 2.61 5.05 -15.84 2 5 0 74 357.45 2 ↓

Analogs

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Popular Name: 2-[(3aR,5S,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-5-chloro-benzonitrile 2-[(3aR,5S,7aS)-5-amino-1,3,3a,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) 2.54 7.36 -50.87 3 3 1 55 276.791 1 ↓

Analogs

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Popular Name: 2-[(3aR,5R,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-5-chloro-benzonitrile 2-[(3aR,5R,7aS)-5-amino-1,3,3a,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) 2.54 7.34 -54.17 3 3 1 55 276.791 1 ↓

Analogs

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Popular Name: 2-[(3aR,5S,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-5-chloro-benzamide 2-[(3aR,5S,7aS)-5-amino-1,3,3a,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) 1.60 4.28 -49.41 5 4 1 74 294.806 2 ↓

Analogs

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Popular Name: 2-[(3aR,5R,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-5-chloro-benzamide 2-[(3aR,5R,7aS)-5-amino-1,3,3a,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) 1.60 4.26 -51.84 5 4 1 74 294.806 2 ↓

Analogs

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Popular Name: (2R)-1-[(3aR,5R,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-phenyl-propan-1-on (2R)-1-[(3aR,5R,6S,7aS)-5,6-dihy…

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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) 1.98 3.28 -10.02 2 4 0 61 289.375 2 ↓

Analogs

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Popular Name: [(3aR,5R,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2,6-difluoro-3-methoxy-phe [(3aR,5R,6S,7aS)-5,6-dihydroxy-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) 0.86 1.45 -14.61 2 5 0 70 327.327 2 ↓

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Popular Name: 1-[(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-(4-fluorophenyl)propan- 1-[(3aR,5S,6S,7aS)-5,6-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) 1.86 3.96 -10.86 2 4 0 61 307.365 3 ↓

Analogs

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Popular Name: [(3aR,5R,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[(3S)-1-(2-furylmethyl)-3-p [(3aR,5R,6S,7aS)-5,6-dihydroxy-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) 0.84 3.67 -41.11 3 6 1 78 349.451 3 ↓

Analogs

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Popular Name: [(3aR,5R,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[(3R)-1-(2-furylmethyl)-3-p [(3aR,5R,6S,7aS)-5,6-dihydroxy-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) 0.84 3.95 -41.92 3 6 1 78 349.451 3 ↓

Analogs

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Popular Name: [(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[2-(1,1,2,2-tetrafluoroetho [(3aR,5S,6S,7aS)-5,6-dihydroxy-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) 2.37 3.7 -15.21 2 5 0 70 377.334 4 ↓

Analogs

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Popular Name: 2-[(3aR,5S,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-6-chloro-benzonitrile 2-[(3aR,5S,7aS)-5-amino-1,3,3a,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) 2.52 7.26 -53.28 3 3 1 55 276.791 1 ↓

Analogs

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Popular Name: 2-[(3aR,5R,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-6-chloro-benzonitrile 2-[(3aR,5R,7aS)-5-amino-1,3,3a,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) 2.52 7.25 -57.08 3 3 1 55 276.791 1 ↓

Analogs

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Popular Name: 2-[(3aR,5S,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-6-chloro-benzamide 2-[(3aR,5S,7aS)-5-amino-1,3,3a,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) 1.58 3.53 -52.03 5 4 1 74 294.806 2 ↓

Analogs

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Popular Name: 2-[(3aR,5R,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-6-chloro-benzamide 2-[(3aR,5R,7aS)-5-amino-1,3,3a,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) 1.58 3.51 -55.75 5 4 1 74 294.806 2 ↓

Analogs

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Popular Name: (4R)-4-[(3aR,5R,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-1-(4-isopropy (4R)-4-[(3aR,5R,6S,7aS)-5,6-dihy…

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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) 1.98 4.89 -13.57 2 6 0 81 386.492 3 ↓

Analogs

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Popular Name: (4S)-4-[(3aR,5R,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-1-(4-isopropy (4S)-4-[(3aR,5R,6S,7aS)-5,6-dihy…

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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) 1.98 4.92 -18.45 2 6 0 81 386.492 3 ↓

Analogs

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Popular Name: N-[2-[(3aR,5R,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-1,1-dimethyl-2-oxo-eth N-[2-[(3aR,5R,6S,7aS)-5,6-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) 0.90 1.2 -11 3 6 0 90 352.456 3 ↓

Analogs

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Popular Name: N-[(3aS,5R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-methoxy-5-methyl-benzamide N-[(3aS,5R,7aR)-2,3,3a,4,5,6,7,7…

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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) 3.16 6.55 -46.63 3 4 1 55 289.399 3 ↓

Analogs

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Popular Name: N-[(3aS,5S,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-methoxy-5-methyl-benzamide N-[(3aS,5S,7aR)-2,3,3a,4,5,6,7,7…

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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) 3.16 6.54 -53.18 3 4 1 55 289.399 3 ↓

Analogs

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Popular Name: [(3aR,5S,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-methoxy-5-methyl-phenyl)methanone [(3aR,5S,7aS)-5-amino-1,3,3a,4,5…

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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) 2.02 6.29 -52.72 3 4 1 57 289.399 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3aR,5R,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-methoxy-5-methyl-phenyl)methanone [(3aR,5R,7aS)-5-amino-1,3,3a,4,5…

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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) 2.02 6.12 -51.1 3 4 1 57 289.399 2 ↓

Analogs

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Popular Name: 1-[(3aR,5S,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(3-chlorophenyl)ethanone 1-[(3aR,5S,7aS)-5-amino-1,3,3a,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) 2.26 6.87 -51.63 3 3 1 48 293.818 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3aR,5R,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(3-chlorophenyl)ethanone 1-[(3aR,5R,7aS)-5-amino-1,3,3a,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) 2.26 6.9 -53.85 3 3 1 48 293.818 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3aS,5R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-3-(p-tolyl)propanamide N-[(3aS,5R,7aR)-2,3,3a,4,5,6,7,7…

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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) 3.24 7.5 -43.59 3 3 1 46 287.427 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3aS,5S,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-3-(p-tolyl)propanamide N-[(3aS,5S,7aR)-2,3,3a,4,5,6,7,7…

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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) 3.24 7.49 -48.89 3 3 1 46 287.427 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3aR,5S,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-(p-tolyl)propan-1-one 1-[(3aR,5S,7aS)-5-amino-1,3,3a,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) 2.57 7.84 -49.41 3 3 1 48 287.427 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3aR,5R,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-(p-tolyl)propan-1-one 1-[(3aR,5R,7aS)-5-amino-1,3,3a,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) 2.57 7.87 -50.36 3 3 1 48 287.427 3 ↓

Analogs

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Popular Name: [(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-ethoxy-3-pyridyl)methano [(3aR,5S,6S,7aS)-5,6-dihydroxy-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) 0.10 0.64 -15.73 2 6 0 83 306.362 3 ↓

Analogs

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Popular Name: 1-[(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(3-methylsulfanylphenyl 1-[(3aR,5S,6S,7aS)-5,6-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) 1.59 4.1 -13.01 2 4 0 61 321.442 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(7-chloro-4-hydroxy-3-quino [(3aR,5S,6S,7aS)-5,6-dihydroxy-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) -0.03 2.58 -25.64 3 6 0 94 362.813 1 ↓
Hi High (pH 8-9.5) 1.27 2.02 -50.1 2 6 -1 97 361.805 1 ↓

Analogs

36153326
36153326
28097015
28097015

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3aR,7aR)-2-(3-sulfanylpropanoyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxylic (1S,3aR,7aR)-2-(3-sulfanylpropan…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACE-1-E Angiotensin-converting Enzyme (cluster #1 Of 1), Eukaryotic Eukaryotes 24 0.63 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACE_RAT P47820 Angiotensin-converting Enzyme, Rat 24 0.63 Binding ≤ 1μM
ACE_RAT P47820 Angiotensin-converting Enzyme, Rat 24 0.63 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) 0.05 6.95 -58.29 0 4 -1 60 256.347 3 ↓

Analogs

34679282
34679282
34679283
34679283
36153321
36153321

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3aR,7aS)-2-(3-sulfanylpropanoyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxylic (1S,3aR,7aS)-2-(3-sulfanylpropan…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACE-1-E Angiotensin-converting Enzyme (cluster #1 Of 1), Eukaryotic Eukaryotes 24 0.63 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACE_RAT P47820 Angiotensin-converting Enzyme, Rat 24 0.63 Binding ≤ 1μM
ACE_RAT P47820 Angiotensin-converting Enzyme, Rat 24 0.63 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) 0.05 7.01 -57.33 0 4 -1 60 256.347 3 ↓

Parameters Provided:

ring.id = 4525
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 = 4525 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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