UCSF
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Analogs

19917871
19917871
19917873
19917873

Draw Identity 99% 90% 80% 70%

Popular Name: 4-ethyl-N-[(1S)-1-(3-pyridyl)ethyl]cyclohexan-1-amine 4-ethyl-N-[(1S)-1-(3-pyridyl)eth…

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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) 3.18 8.21 -38.91 2 2 1 29 233.379 4 ↓
Lo Low (pH 4.5-6) 3.18 8.64 -104.43 3 2 2 31 234.387 4 ↓

Analogs

19917871
19917871
19917873
19917873

Draw Identity 99% 90% 80% 70%

Popular Name: 4-ethyl-N-[(1R)-1-(3-pyridyl)ethyl]cyclohexan-1-amine 4-ethyl-N-[(1R)-1-(3-pyridyl)eth…

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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) 3.18 7.84 -40.61 2 2 1 29 233.379 4 ↓
Lo Low (pH 4.5-6) 3.18 8.28 -105.94 3 2 2 31 234.387 4 ↓

Analogs

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Popular Name: (1R,3R)-3-methyl-N-[(1S)-1-(3-pyridyl)ethyl]cyclohexan-1-amine (1R,3R)-3-methyl-N-[(1S)-1-(3-py…

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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) 2.73 6.89 -40.24 2 2 1 29 219.352 3 ↓
Lo Low (pH 4.5-6) 2.73 7.33 -104.67 3 2 2 31 220.36 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3S)-3-methyl-N-[(1S)-1-(3-pyridyl)ethyl]cyclohexan-1-amine (1R,3S)-3-methyl-N-[(1S)-1-(3-py…

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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) 2.73 7.19 -40.41 2 2 1 29 219.352 3 ↓
Lo Low (pH 4.5-6) 2.73 7.64 -105.8 3 2 2 31 220.36 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3R)-3-methyl-N-[(1S)-1-(3-pyridyl)ethyl]cyclohexan-1-amine (1S,3R)-3-methyl-N-[(1S)-1-(3-py…

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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) 2.73 7.18 -40.42 2 2 1 29 219.352 3 ↓
Lo Low (pH 4.5-6) 2.73 7.63 -105.83 3 2 2 31 220.36 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3S)-3-methyl-N-[(1S)-1-(3-pyridyl)ethyl]cyclohexan-1-amine (1S,3S)-3-methyl-N-[(1S)-1-(3-py…

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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) 2.73 6.97 -40.2 2 2 1 29 219.352 3 ↓
Lo Low (pH 4.5-6) 2.73 7.41 -105.88 3 2 2 31 220.36 3 ↓

Analogs

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Popular Name: (2R,6R)-2,6-dimethyl-N-[(1S)-1-(3-pyridyl)ethyl]cyclohexan-1-amine (2R,6R)-2,6-dimethyl-N-[(1S)-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) 3.21 7.73 -38.22 2 2 1 29 233.379 3 ↓
Lo Low (pH 4.5-6) 3.21 8.16 -104.87 3 2 2 31 234.387 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,6S)-2,6-dimethyl-N-[(1S)-1-(3-pyridyl)ethyl]cyclohexan-1-amine (2R,6S)-2,6-dimethyl-N-[(1S)-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) 3.21 8.08 -35.16 2 2 1 29 233.379 3 ↓
Lo Low (pH 4.5-6) 3.21 8.53 -100.8 3 2 2 31 234.387 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,6S)-2,6-dimethyl-N-[(1S)-1-(3-pyridyl)ethyl]cyclohexan-1-amine (2S,6S)-2,6-dimethyl-N-[(1S)-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) 3.21 7.74 -36.76 2 2 1 29 233.379 3 ↓
Lo Low (pH 4.5-6) 3.21 8.19 -102.69 3 2 2 31 234.387 3 ↓

Analogs

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Popular Name: (1R,5S)-3,3,5-trimethyl-N-[(1S)-1-(3-pyridyl)ethyl]cyclohexan-1-amine (1R,5S)-3,3,5-trimethyl-N-[(1S)-…

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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 8.04 -41.36 2 2 1 29 247.406 3 ↓
Lo Low (pH 4.5-6) 3.38 8.47 -108.35 3 2 2 31 248.414 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,5R)-3,3,5-trimethyl-N-[(1S)-1-(3-pyridyl)ethyl]cyclohexan-1-amine (1R,5R)-3,3,5-trimethyl-N-[(1S)-…

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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 8.09 -41.48 2 2 1 29 247.406 3 ↓
Lo Low (pH 4.5-6) 3.38 8.53 -108.3 3 2 2 31 248.414 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,5S)-3,3,5-trimethyl-N-[(1S)-1-(3-pyridyl)ethyl]cyclohexan-1-amine (1S,5S)-3,3,5-trimethyl-N-[(1S)-…

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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 8.07 -41.55 2 2 1 29 247.406 3 ↓
Lo Low (pH 4.5-6) 3.38 8.52 -108.33 3 2 2 31 248.414 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,5R)-3,3,5-trimethyl-N-[(1S)-1-(3-pyridyl)ethyl]cyclohexan-1-amine (1S,5R)-3,3,5-trimethyl-N-[(1S)-…

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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 8.02 -41.41 2 2 1 29 247.406 3 ↓
Lo Low (pH 4.5-6) 3.38 8.46 -108.45 3 2 2 31 248.414 3 ↓

Analogs

19917871
19917871
19917873
19917873

Draw Identity 99% 90% 80% 70%

Popular Name: 4-propyl-N-[(1S)-1-(3-pyridyl)ethyl]cyclohexan-1-amine 4-propyl-N-[(1S)-1-(3-pyridyl)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) 3.74 8.98 -39.06 2 2 1 29 247.406 5 ↓
Lo Low (pH 4.5-6) 3.74 9.42 -104.74 3 2 2 31 248.414 5 ↓

Analogs

19917871
19917871
19917873
19917873

Draw Identity 99% 90% 80% 70%

Popular Name: 4-propyl-N-[(1R)-1-(3-pyridyl)ethyl]cyclohexan-1-amine 4-propyl-N-[(1R)-1-(3-pyridyl)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) 3.74 8.96 -39.05 2 2 1 29 247.406 5 ↓
Lo Low (pH 4.5-6) 3.74 9.41 -104.85 3 2 2 31 248.414 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(3-pyridyl)ethyl]-4-(trifluoromethyl)cyclohexanamine N-[(1S)-1-(3-pyridyl)ethyl]-4-(t…

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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) 3.05 7.6 -43.55 2 2 1 29 273.322 4 ↓
Hi High (pH 8-9.5) 3.05 6.75 -4.95 1 2 0 25 272.314 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(3-pyridyl)ethyl]-4-(trifluoromethyl)cyclohexanamine N-[(1R)-1-(3-pyridyl)ethyl]-4-(t…

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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) 3.05 7.6 -43.56 2 2 1 29 273.322 4 ↓
Hi High (pH 8-9.5) 3.05 7.03 -5.68 1 2 0 25 272.314 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-N-[(1S)-1-(3-pyridyl)ethyl]-2-(trifluoromethyl)cyclohexanamine (1R,2S)-N-[(1S)-1-(3-pyridyl)eth…

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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) 3.52 7.6 -37.17 2 2 1 29 273.322 4 ↓
Hi High (pH 8-9.5) 3.52 6.88 -4.61 1 2 0 25 272.314 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-N-[(1R)-1-(3-pyridyl)ethyl]-2-(trifluoromethyl)cyclohexanamine (1R,2S)-N-[(1R)-1-(3-pyridyl)eth…

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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) 3.52 7.78 -36.58 2 2 1 29 273.322 4 ↓
Hi High (pH 8-9.5) 3.52 7.12 -4.67 1 2 0 25 272.314 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-N-[(1S)-1-(3-pyridyl)ethyl]-2-(trifluoromethyl)cyclohexanamine (1S,2S)-N-[(1S)-1-(3-pyridyl)eth…

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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) 3.52 7.53 -38.18 2 2 1 29 273.322 4 ↓
Hi High (pH 8-9.5) 3.52 7.13 -4.77 1 2 0 25 272.314 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-N-[(1R)-1-(3-pyridyl)ethyl]-2-(trifluoromethyl)cyclohexanamine (1S,2S)-N-[(1R)-1-(3-pyridyl)eth…

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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) 3.52 7.44 -37.97 2 2 1 29 273.322 4 ↓
Hi High (pH 8-9.5) 3.52 7.05 -6.6 1 2 0 25 272.314 4 ↓

Analogs

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Popular Name: (1S,2R)-2-(3-pyridylmethylamino)cyclohexanecarbonitrile (1S,2R)-2-(3-pyridylmethylamino)…

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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) 1.82 5.88 -53.98 2 3 1 53 216.308 3 ↓
Mid Mid (pH 6-8) 1.82 4.79 -11.67 1 3 0 49 215.3 3 ↓

Analogs

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Popular Name: (1S,2S)-2-(3-pyridylmethylamino)cyclohexanecarbonitrile (1S,2S)-2-(3-pyridylmethylamino)…

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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) 1.82 6.09 -48.81 2 3 1 53 216.308 3 ↓
Mid Mid (pH 6-8) 1.82 5.07 -9.67 1 3 0 49 215.3 3 ↓

Analogs

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Popular Name: (1R,2R)-2-(3-pyridylmethylamino)cyclohexanecarbonitrile (1R,2R)-2-(3-pyridylmethylamino)…

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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) 1.82 6.09 -47.52 2 3 1 53 216.308 3 ↓
Mid Mid (pH 6-8) 1.82 4.89 -6.37 1 3 0 49 215.3 3 ↓

Analogs

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Popular Name: (1R,2S)-2-(3-pyridylmethylamino)cyclohexanecarbonitrile (1R,2S)-2-(3-pyridylmethylamino)…

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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) 1.82 5.88 -52.31 2 3 1 53 216.308 3 ↓
Mid Mid (pH 6-8) 1.82 4.76 -9.2 1 3 0 49 215.3 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[[(1S)-1-(3-pyridyl)ethyl]amino]cyclohexanecarbonitrile (1S,2R)-2-[[(1S)-1-(3-pyridyl)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) 2.37 6.39 -43.65 2 3 1 53 230.335 3 ↓
Mid Mid (pH 6-8) 2.37 5.52 -8.24 1 3 0 49 229.327 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[[(1R)-1-(3-pyridyl)ethyl]amino]cyclohexanecarbonitrile (1S,2R)-2-[[(1R)-1-(3-pyridyl)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) 2.37 6.45 -48.92 2 3 1 53 230.335 3 ↓
Mid Mid (pH 6-8) 2.37 5.64 -11.75 1 3 0 49 229.327 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[[(1S)-1-(3-pyridyl)ethyl]amino]cyclohexanecarbonitrile (1S,2S)-2-[[(1S)-1-(3-pyridyl)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) 2.37 6.68 -44.69 2 3 1 53 230.335 3 ↓
Mid Mid (pH 6-8) 2.37 5.9 -8.2 1 3 0 49 229.327 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[[(1R)-1-(3-pyridyl)ethyl]amino]cyclohexanecarbonitrile (1S,2S)-2-[[(1R)-1-(3-pyridyl)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) 2.37 6.62 -46.17 2 3 1 53 230.335 3 ↓
Mid Mid (pH 6-8) 2.37 5.99 -10.52 1 3 0 49 229.327 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[(2-methoxy-3-pyridyl)methylamino]cyclohexanecarbonitrile (1S,2R)-2-[(2-methoxy-3-pyridyl)…

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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 4.43 -45.78 2 4 1 63 246.334 4 ↓
Mid Mid (pH 6-8) 2.16 3.33 -9.95 1 4 0 58 245.326 4 ↓

Analogs

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Popular Name: (1S,2S)-2-[(2-methoxy-3-pyridyl)methylamino]cyclohexanecarbonitrile (1S,2S)-2-[(2-methoxy-3-pyridyl)…

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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 4.65 -41.83 2 4 1 63 246.334 4 ↓
Mid Mid (pH 6-8) 2.16 3.6 -7.79 1 4 0 58 245.326 4 ↓

Analogs

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Popular Name: (1R,2R)-2-[(2-methoxy-3-pyridyl)methylamino]cyclohexanecarbonitrile (1R,2R)-2-[(2-methoxy-3-pyridyl)…

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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 4.66 -44.94 2 4 1 63 246.334 4 ↓
Mid Mid (pH 6-8) 2.16 3.43 -8.48 1 4 0 58 245.326 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-[(2-methoxy-3-pyridyl)methylamino]cyclohexanecarbonitrile (1R,2S)-2-[(2-methoxy-3-pyridyl)…

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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 4.43 -50.38 2 4 1 63 246.334 4 ↓
Mid Mid (pH 6-8) 2.16 3.3 -10.84 1 4 0 58 245.326 4 ↓

Analogs

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Popular Name: (1S,2R)-2-[(2-isopropoxy-3-pyridyl)methylamino]cyclohexanecarbonitrile (1S,2R)-2-[(2-isopropoxy-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) 2.90 6.3 -45.04 2 4 1 63 274.388 5 ↓
Mid Mid (pH 6-8) 2.90 5.2 -9.55 1 4 0 58 273.38 5 ↓

Analogs

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Popular Name: (1S,2S)-2-[(2-isopropoxy-3-pyridyl)methylamino]cyclohexanecarbonitrile (1S,2S)-2-[(2-isopropoxy-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) 2.90 6.51 -41.11 2 4 1 63 274.388 5 ↓
Mid Mid (pH 6-8) 2.90 5.47 -7.48 1 4 0 58 273.38 5 ↓

Analogs

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Popular Name: (1R,2R)-2-[(2-isopropoxy-3-pyridyl)methylamino]cyclohexanecarbonitrile (1R,2R)-2-[(2-isopropoxy-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) 2.90 6.52 -43.84 2 4 1 63 274.388 5 ↓
Mid Mid (pH 6-8) 2.90 5.29 -8.03 1 4 0 58 273.38 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-[(2-isopropoxy-3-pyridyl)methylamino]cyclohexanecarbonitrile (1R,2S)-2-[(2-isopropoxy-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) 2.90 6.3 -49.29 2 4 1 63 274.388 5 ↓
Mid Mid (pH 6-8) 2.90 5.16 -10.41 1 4 0 58 273.38 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3R)-3-methoxy-N-(3-pyridylmethyl)cyclohexanamine (1S,3R)-3-methoxy-N-(3-pyridylme…

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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) 1.40 4.87 -44.63 2 3 1 39 221.324 4 ↓
Hi High (pH 8-9.5) 1.40 3.66 -4.99 1 3 0 34 220.316 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3S)-3-methoxy-N-(3-pyridylmethyl)cyclohexanamine (1S,3S)-3-methoxy-N-(3-pyridylme…

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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) 1.40 5.01 -41.03 2 3 1 39 221.324 4 ↓
Hi High (pH 8-9.5) 1.40 3.81 -4.29 1 3 0 34 220.316 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3R)-3-methoxy-N-(3-pyridylmethyl)cyclohexanamine (1R,3R)-3-methoxy-N-(3-pyridylme…

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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) 1.40 5.01 -41.27 2 3 1 39 221.324 4 ↓
Hi High (pH 8-9.5) 1.40 3.82 -4.65 1 3 0 34 220.316 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3S)-3-methoxy-N-(3-pyridylmethyl)cyclohexanamine (1R,3S)-3-methoxy-N-(3-pyridylme…

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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) 1.40 4.87 -44.5 2 3 1 39 221.324 4 ↓
Hi High (pH 8-9.5) 1.40 3.68 -5.25 1 3 0 34 220.316 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,4S)-2,4-dimethyl-N-[(1R)-1-(2,4,6-trimethyl-3-pyridyl)ethyl]cyclohexanamine (1R,2S,4S)-2,4-dimethyl-N-[(1R)-…

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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) 4.17 9.72 -34.62 2 2 1 29 275.46 3 ↓
Hi High (pH 8-9.5) 4.17 9.66 -4.21 1 2 0 25 274.452 3 ↓
Mid Mid (pH 6-8) 4.17 10.1 -89.93 3 2 2 31 276.468 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,4S)-2,4-dimethyl-N-[(1S)-1-(2,4,6-trimethyl-3-pyridyl)ethyl]cyclohexanamine (1R,2S,4S)-2,4-dimethyl-N-[(1S)-…

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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) 4.17 9.33 -34.78 2 2 1 29 275.46 3 ↓
Hi High (pH 8-9.5) 4.17 9.44 -2.79 1 2 0 25 274.452 3 ↓
Mid Mid (pH 6-8) 4.17 9.72 -88.36 3 2 2 31 276.468 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S,4S)-2,4-dimethyl-N-[(1R)-1-(2,4,6-trimethyl-3-pyridyl)ethyl]cyclohexanamine (1S,2S,4S)-2,4-dimethyl-N-[(1R)-…

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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) 4.17 9.16 -36.66 2 2 1 29 275.46 3 ↓
Hi High (pH 8-9.5) 4.17 9.38 -4.28 1 2 0 25 274.452 3 ↓
Mid Mid (pH 6-8) 4.17 9.54 -90.73 3 2 2 31 276.468 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S,4S)-2,4-dimethyl-N-[(1S)-1-(2,4,6-trimethyl-3-pyridyl)ethyl]cyclohexanamine (1S,2S,4S)-2,4-dimethyl-N-[(1S)-…

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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) 4.17 9.48 -37.48 2 2 1 29 275.46 3 ↓
Hi High (pH 8-9.5) 4.17 9.26 -2.86 1 2 0 25 274.452 3 ↓
Mid Mid (pH 6-8) 4.17 9.86 -90.81 3 2 2 31 276.468 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[[(1S,2R,4R)-2,4-dimethylcyclohexyl]amino]methyl]pyridine-2-carbonitrile 3-[[[(1S,2R,4R)-2,4-dimethylcycl…

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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 7.5 -39.67 2 3 1 53 244.362 3 ↓
Mid Mid (pH 6-8) 2.57 6.67 -6.53 1 3 0 49 243.354 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[[(1S,2R,4S)-2,4-dimethylcyclohexyl]amino]methyl]pyridine-2-carbonitrile 3-[[[(1S,2R,4S)-2,4-dimethylcycl…

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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 7.08 -41.86 2 3 1 53 244.362 3 ↓
Mid Mid (pH 6-8) 2.57 6.06 -6.78 1 3 0 49 243.354 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[[(1R,2R,4R)-2,4-dimethylcyclohexyl]amino]methyl]pyridine-2-carbonitrile 3-[[[(1R,2R,4R)-2,4-dimethylcycl…

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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 7.28 -42.2 2 3 1 53 244.362 3 ↓
Mid Mid (pH 6-8) 2.57 6.32 -6.79 1 3 0 49 243.354 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[[(1R,2R,4S)-2,4-dimethylcyclohexyl]amino]methyl]pyridine-2-carbonitrile 3-[[[(1R,2R,4S)-2,4-dimethylcycl…

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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 7.05 -42.32 2 3 1 53 244.362 3 ↓
Mid Mid (pH 6-8) 2.57 6.09 -6.75 1 3 0 49 243.354 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3S)-3-methoxy-N-[(1S)-1-(3-pyridyl)ethyl]cyclohexanamine (1R,3S)-3-methoxy-N-[(1S)-1-(3-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) 1.96 5.38 -40.81 2 3 1 39 235.351 4 ↓
Hi High (pH 8-9.5) 1.96 4.39 -4.52 1 3 0 34 234.343 4 ↓
Lo Low (pH 4.5-6) 1.96 5.87 -102.75 3 3 2 40 236.359 4 ↓

Parameters Provided:

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Structural Results Found: (before additional filtering)

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