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Analogs

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Popular Name: (4R)-N-cyclohexyl-4,5,6,7-tetrahydrobenzothiophen-4-amine (4R)-N-cyclohexyl-4,5,6,7-tetrah…

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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) 3.09 7.74 -37.97 2 1 1 17 236.404 2 ↓

Analogs

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Popular Name: (4S)-N-cyclohexyl-4,5,6,7-tetrahydrobenzothiophen-4-amine (4S)-N-cyclohexyl-4,5,6,7-tetrah…

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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) 3.09 7.73 -37.97 2 1 1 17 236.404 2 ↓

Analogs

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Popular Name: (4R)-N-(4-methylcyclohexyl)-4,5,6,7-tetrahydrobenzothiophen-4-amine (4R)-N-(4-methylcyclohexyl)-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) 2.86 8.73 -36.79 2 1 1 17 250.431 2 ↓

Analogs

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Popular Name: (4S)-N-(4-methylcyclohexyl)-4,5,6,7-tetrahydrobenzothiophen-4-amine (4S)-N-(4-methylcyclohexyl)-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) 2.86 8.34 -38.6 2 1 1 17 250.431 2 ↓

Analogs

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Popular Name: 4-[[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]amino]cyclohexanol 4-[[(4R)-4,5,6,7-tetrahydrobenzo…

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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) 1.47 5.14 -36.62 3 2 1 37 252.403 2 ↓

Analogs

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Popular Name: 4-[[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]amino]cyclohexanol 4-[[(4S)-4,5,6,7-tetrahydrobenzo…

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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) 1.47 4.39 -42.56 3 2 1 37 252.403 2 ↓

Analogs

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Popular Name: (4R)-N-[(1S,2R)-2-methylcyclohexyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4R)-N-[(1S,2R)-2-methylcyclohex…

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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 8.25 -37.34 2 1 1 17 250.431 2 ↓

Analogs

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Popular Name: (4R)-N-[(1S,2S)-2-methylcyclohexyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4R)-N-[(1S,2S)-2-methylcyclohex…

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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 8.41 -36.43 2 1 1 17 250.431 2 ↓

Analogs

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Popular Name: (4R)-N-[(1R,2R)-2-methylcyclohexyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4R)-N-[(1R,2R)-2-methylcyclohex…

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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 8.99 -34.87 2 1 1 17 250.431 2 ↓

Analogs

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Popular Name: (4R)-N-[(1R,2S)-2-methylcyclohexyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4R)-N-[(1R,2S)-2-methylcyclohex…

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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 8.8 -35.36 2 1 1 17 250.431 2 ↓

Analogs

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Popular Name: (4R)-N-[(1S,3R)-3-methylcyclohexyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4R)-N-[(1S,3R)-3-methylcyclohex…

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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 8.34 -38.52 2 1 1 17 250.431 2 ↓

Analogs

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Popular Name: (4R)-N-[(1S,3S)-3-methylcyclohexyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4R)-N-[(1S,3S)-3-methylcyclohex…

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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 8.11 -38.28 2 1 1 17 250.431 2 ↓

Analogs

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Popular Name: (4R)-N-[(1R,3R)-3-methylcyclohexyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4R)-N-[(1R,3R)-3-methylcyclohex…

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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 8.7 -36.36 2 1 1 17 250.431 2 ↓

Analogs

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Popular Name: (4R)-N-[(1R,3S)-3-methylcyclohexyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4R)-N-[(1R,3S)-3-methylcyclohex…

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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 8.94 -36.63 2 1 1 17 250.431 2 ↓

Analogs

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Popular Name: (4R)-N-[4-(trifluoromethyl)cyclohexyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4R)-N-[4-(trifluoromethyl)cyclo…

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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 9.47 -40.72 2 1 1 17 304.401 3 ↓

Analogs

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Popular Name: (4S)-N-[4-(trifluoromethyl)cyclohexyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4S)-N-[4-(trifluoromethyl)cyclo…

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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 8.65 -45.09 2 1 1 17 304.401 3 ↓

Analogs

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Popular Name: (4R)-N-[(1R,2S)-2-(trifluoromethyl)cyclohexyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4R)-N-[(1R,2S)-2-(trifluorometh…

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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) 3.88 9.66 -34.06 2 1 1 17 304.401 3 ↓
Hi High (pH 8-9.5) 3.88 8.88 -2.65 1 1 0 12 303.393 3 ↓

Analogs

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Popular Name: (4S)-N-[(1R,2S)-2-(trifluoromethyl)cyclohexyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4S)-N-[(1R,2S)-2-(trifluorometh…

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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) 3.88 9 -31.14 2 1 1 17 304.401 3 ↓
Hi High (pH 8-9.5) 3.88 8.78 -2.82 1 1 0 12 303.393 3 ↓

Analogs

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Popular Name: (4R)-N-[(1S,2S)-2-(trifluoromethyl)cyclohexyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4R)-N-[(1S,2S)-2-(trifluorometh…

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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) 3.88 8.79 -33.92 2 1 1 17 304.401 3 ↓
Hi High (pH 8-9.5) 3.88 8.72 -4.23 1 1 0 12 303.393 3 ↓

Analogs

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Popular Name: (4S)-N-[(1S,2S)-2-(trifluoromethyl)cyclohexyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4S)-N-[(1S,2S)-2-(trifluorometh…

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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) 3.88 9.43 -35.9 2 1 1 17 304.401 3 ↓
Hi High (pH 8-9.5) 3.88 8.9 -3.66 1 1 0 12 303.393 3 ↓

Analogs

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Popular Name: (4R)-N-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4R)-N-[(1R,3S)-3-(trifluorometh…

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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) 3.65 9.26 -42.75 2 1 1 17 304.401 3 ↓
Hi High (pH 8-9.5) 3.65 8.32 -3.27 1 1 0 12 303.393 3 ↓

Analogs

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Popular Name: (4S)-N-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4S)-N-[(1R,3S)-3-(trifluorometh…

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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) 3.65 8.66 -43.07 2 1 1 17 304.401 3 ↓
Hi High (pH 8-9.5) 3.65 8.18 -2.83 1 1 0 12 303.393 3 ↓

Analogs

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Popular Name: (4R)-N-[(1S,3S)-3-(trifluoromethyl)cyclohexyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4R)-N-[(1S,3S)-3-(trifluorometh…

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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) 3.65 8.78 -42.03 2 1 1 17 304.401 3 ↓
Hi High (pH 8-9.5) 3.65 8.54 -3.81 1 1 0 12 303.393 3 ↓

Analogs

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Popular Name: (4S)-N-[(1S,3S)-3-(trifluoromethyl)cyclohexyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4S)-N-[(1S,3S)-3-(trifluorometh…

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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) 3.65 9.46 -41.95 2 1 1 17 304.401 3 ↓
Hi High (pH 8-9.5) 3.65 8.51 -3.26 1 1 0 12 303.393 3 ↓

Analogs

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Popular Name: 4-[[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]amino]cyclohexanecarboxamide 4-[[(4R)-4,5,6,7-tetrahydrobenzo…

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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) 1.22 4.87 -38.77 4 3 1 60 279.429 3 ↓

Analogs

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Popular Name: 4-[[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]amino]cyclohexanecarboxamide 4-[[(4S)-4,5,6,7-tetrahydrobenzo…

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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) 1.22 4.27 -41.53 4 3 1 60 279.429 3 ↓

Analogs

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Popular Name: (1S,3R)-3-[[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]amino]cyclohexanol (1S,3R)-3-[[(4R)-4,5,6,7-tetrahy…

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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) 1.71 4.99 -38.32 3 2 1 37 252.403 2 ↓

Analogs

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Popular Name: (1S,3R)-3-[[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]amino]cyclohexanol (1S,3R)-3-[[(4S)-4,5,6,7-tetrahy…

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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) 1.71 4.39 -39.21 3 2 1 37 252.403 2 ↓

Analogs

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Popular Name: (1S,3S)-3-[[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]amino]cyclohexanol (1S,3S)-3-[[(4R)-4,5,6,7-tetrahy…

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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) 1.71 4.54 -37.3 3 2 1 37 252.403 2 ↓

Analogs

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Popular Name: (1S,3S)-3-[[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]amino]cyclohexanol (1S,3S)-3-[[(4S)-4,5,6,7-tetrahy…

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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) 1.71 5.14 -35.21 3 2 1 37 252.403 2 ↓

Analogs

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Popular Name: ethyl 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) 2.73 10.1 -41.19 2 3 1 43 308.467 5 ↓

Analogs

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Popular Name: ethyl 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) 2.73 9.43 -41.09 2 3 1 43 308.467 5 ↓

Analogs

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Popular Name: N1-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]cyclohexane-1,4-diamine N1-[(4R)-4,5,6,7-tetrahydrobenzo…

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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) 0.98 5.79 -108.6 5 2 2 44 252.427 2 ↓
Hi High (pH 8-9.5) 0.98 5.15 -41.85 4 2 1 40 251.419 2 ↓

Analogs

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Popular Name: N1-[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]cyclohexane-1,4-diamine N1-[(4S)-4,5,6,7-tetrahydrobenzo…

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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) 0.98 5.1 -108.41 5 2 2 44 252.427 2 ↓
Hi High (pH 8-9.5) 0.98 5.05 -41.51 4 2 1 40 251.419 2 ↓

Analogs

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Popular Name: (1S,2R)-2-[[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]amino]cyclohexanol (1S,2R)-2-[[(4R)-4,5,6,7-tetrahy…

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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) 1.94 5.23 -34.48 3 2 1 37 252.403 2 ↓
Hi High (pH 8-9.5) 1.94 4.25 -3.97 2 2 0 32 251.395 2 ↓

Analogs

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Popular Name: (1S,2R)-2-[[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]amino]cyclohexanol (1S,2R)-2-[[(4S)-4,5,6,7-tetrahy…

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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) 1.94 4.63 -36.41 3 2 1 37 252.403 2 ↓
Hi High (pH 8-9.5) 1.94 4.11 -3.42 2 2 0 32 251.395 2 ↓

Analogs

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Popular Name: (1S,2S)-2-[[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]amino]cyclohexanol (1S,2S)-2-[[(4R)-4,5,6,7-tetrahy…

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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) 1.94 4.53 -33.79 3 2 1 37 252.403 2 ↓
Hi High (pH 8-9.5) 1.94 4.08 -4.58 2 2 0 32 251.395 2 ↓

Analogs

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Popular Name: (1S,2S)-2-[[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]amino]cyclohexanol (1S,2S)-2-[[(4S)-4,5,6,7-tetrahy…

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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) 1.94 5.12 -33.63 3 2 1 37 252.403 2 ↓
Hi High (pH 8-9.5) 1.94 4.05 -4.11 2 2 0 32 251.395 2 ↓

Analogs

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Popular Name: (4S)-4-(cyclohexylamino)-6,7-dihydro-5H-benzothiophene-4-carbonitrile (4S)-4-(cyclohexylamino)-6,7-dih…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.85 7.11 -4.94 1 2 0 36 260.406 2 ↓
Lo Low (pH 4.5-6) 3.85 7.76 -39.57 2 2 1 40 261.414 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(cyclohexylamino)-6,7-dihydro-5H-benzothiophene-4-carbonitrile (4R)-4-(cyclohexylamino)-6,7-dih…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.85 7.18 -6.14 1 2 0 36 260.406 2 ↓
Lo Low (pH 4.5-6) 3.85 7.95 -40.45 2 2 1 40 261.414 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(cyclohexylamino)-6,7-dihydro-5H-benzothiophene-4-carboxamide (4S)-4-(cyclohexylamino)-6,7-dih…

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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) 2.80 4.48 -40.43 4 3 1 60 279.429 3 ↓
Hi High (pH 8-9.5) 2.80 3.82 -6.76 3 3 0 55 278.421 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(cyclohexylamino)-6,7-dihydro-5H-benzothiophene-4-carboxamide (4R)-4-(cyclohexylamino)-6,7-dih…

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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) 2.80 4.44 -42.96 4 3 1 60 279.429 3 ↓
Hi High (pH 8-9.5) 2.80 3.86 -5.5 3 3 0 55 278.421 3 ↓

Analogs

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Popular Name: (4R)-N-[(1S,2R)-2-methoxycyclohexyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4R)-N-[(1S,2R)-2-methoxycyclohe…

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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 6.98 -37.01 2 2 1 26 266.43 3 ↓
Hi High (pH 8-9.5) 2.56 6.47 -2.67 1 2 0 21 265.422 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-[(1S,2S)-2-methoxycyclohexyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4R)-N-[(1S,2S)-2-methoxycyclohe…

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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 6.88 -34.04 2 2 1 26 266.43 3 ↓
Hi High (pH 8-9.5) 2.56 6.46 -2.27 1 2 0 21 265.422 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-[(1R,2R)-2-methoxycyclohexyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4R)-N-[(1R,2R)-2-methoxycyclohe…

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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 7.46 -34.03 2 2 1 26 266.43 3 ↓
Hi High (pH 8-9.5) 2.56 6.39 -3.26 1 2 0 21 265.422 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-[(1R,2S)-2-methoxycyclohexyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4R)-N-[(1R,2S)-2-methoxycyclohe…

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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 7.59 -35.18 2 2 1 26 266.43 3 ↓
Hi High (pH 8-9.5) 2.56 6.53 -2.68 1 2 0 21 265.422 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]amino]cyclohexanecarbonitrile (1S,2R)-2-[[(4R)-4,5,6,7-tetrahy…

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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 8.33 -45.83 2 2 1 40 261.414 2 ↓
Hi High (pH 8-9.5) 2.74 7.52 -9.34 1 2 0 36 260.406 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]amino]cyclohexanecarbonitrile (1S,2R)-2-[[(4S)-4,5,6,7-tetrahy…

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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 7.75 -46.6 2 2 1 40 261.414 2 ↓
Hi High (pH 8-9.5) 2.74 7.36 -7.88 1 2 0 36 260.406 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]amino]cyclohexanecarbonitrile (1S,2S)-2-[[(4R)-4,5,6,7-tetrahy…

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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 7.96 -40.25 2 2 1 40 261.414 2 ↓
Hi High (pH 8-9.5) 2.74 7.58 -7.9 1 2 0 36 260.406 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]amino]cyclohexanecarbonitrile (1S,2S)-2-[[(4S)-4,5,6,7-tetrahy…

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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 8.56 -42.76 2 2 1 40 261.414 2 ↓
Hi High (pH 8-9.5) 2.74 7.69 -7.08 1 2 0 36 260.406 2 ↓

Parameters Provided:

ring.id = 210511
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 = 210511 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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