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Analogs

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Popular Name: (4R)-N-[2-(4-fluorophenyl)ethyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4R)-N-[2-(4-fluorophenyl)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) 3.15 9.79 -47.7 2 1 1 17 276.4 4 ↓
Hi High (pH 8-9.5) 3.15 8.6 -4.17 1 1 0 12 275.392 4 ↓

Analogs

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Popular Name: (4S)-N-[2-(4-fluorophenyl)ethyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4S)-N-[2-(4-fluorophenyl)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) 3.15 9.79 -47.71 2 1 1 17 276.4 4 ↓
Hi High (pH 8-9.5) 3.15 8.72 -4 1 1 0 12 275.392 4 ↓

Analogs

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Popular Name: (4R)-N-[2-(4-methoxyphenyl)ethyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4R)-N-[2-(4-methoxyphenyl)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) 3.05 9.02 -45.37 2 2 1 26 288.436 5 ↓
Hi High (pH 8-9.5) 3.05 7.83 -4.91 1 2 0 21 287.428 5 ↓

Analogs

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Popular Name: (4S)-N-[2-(4-methoxyphenyl)ethyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4S)-N-[2-(4-methoxyphenyl)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) 3.05 9.02 -45.38 2 2 1 26 288.436 5 ↓
Hi High (pH 8-9.5) 3.05 7.95 -4.64 1 2 0 21 287.428 5 ↓

Analogs

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Popular Name: (4R)-N-[2-(2-fluorophenyl)ethyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4R)-N-[2-(2-fluorophenyl)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) 3.11 9.76 -41.04 2 1 1 17 276.4 4 ↓
Mid Mid (pH 6-8) 3.11 8.57 -4.82 1 1 0 12 275.392 4 ↓

Analogs

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Popular Name: (4S)-N-[2-(2-fluorophenyl)ethyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4S)-N-[2-(2-fluorophenyl)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) 3.11 9.75 -40.68 2 1 1 17 276.4 4 ↓
Mid Mid (pH 6-8) 3.11 8.69 -4.88 1 1 0 12 275.392 4 ↓

Analogs

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Popular Name: (4R)-N-phenethyl-4,5,6,7-tetrahydrobenzothiophen-4-amine (4R)-N-phenethyl-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) 2.99 9.72 -42.37 2 1 1 17 258.41 4 ↓
Hi High (pH 8-9.5) 2.99 8.53 -3.38 1 1 0 12 257.402 4 ↓

Analogs

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Popular Name: (4S)-N-phenethyl-4,5,6,7-tetrahydrobenzothiophen-4-amine (4S)-N-phenethyl-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) 2.99 9.72 -42.36 2 1 1 17 258.41 4 ↓
Hi High (pH 8-9.5) 2.99 8.65 -3.18 1 1 0 12 257.402 4 ↓

Analogs

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Popular Name: (1R)-N,N-dimethyl-1-phenyl-N'-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]ethane-1,2-diamine (1R)-N,N-dimethyl-1-phenyl-N'-[(…

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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 11.09 -34.76 2 2 1 16 301.479 5 ↓
Hi High (pH 8-9.5) 2.80 8.69 -2.92 1 2 0 15 300.471 5 ↓
Mid Mid (pH 6-8) 2.80 9.07 -39.32 2 2 1 20 301.479 5 ↓

Analogs

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Popular Name: (1S)-N,N-dimethyl-1-phenyl-N'-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]ethane-1,2-diamine (1S)-N,N-dimethyl-1-phenyl-N'-[(…

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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 9.64 -38.68 2 2 1 16 301.479 5 ↓
Hi High (pH 8-9.5) 2.80 7.32 -3.02 1 2 0 15 300.471 5 ↓
Mid Mid (pH 6-8) 2.80 8.42 -39.15 2 2 1 20 301.479 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N,N-dimethyl-1-phenyl-N'-[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]ethane-1,2-diamine (1R)-N,N-dimethyl-1-phenyl-N'-[(…

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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 10.99 -35.94 2 2 1 16 301.479 5 ↓
Hi High (pH 8-9.5) 2.80 8.25 -3.5 1 2 0 15 300.471 5 ↓
Mid Mid (pH 6-8) 2.80 9.03 -38.78 2 2 1 20 301.479 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-N,N-dimethyl-1-phenyl-N'-[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]ethane-1,2-diamine (1S)-N,N-dimethyl-1-phenyl-N'-[(…

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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 9.54 -40.04 2 2 1 16 301.479 5 ↓
Hi High (pH 8-9.5) 2.80 7.31 -2.76 1 2 0 15 300.471 5 ↓
Mid Mid (pH 6-8) 2.80 8.5 -39.49 2 2 1 20 301.479 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-[2-(4-chlorophenyl)ethyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4R)-N-[2-(4-chlorophenyl)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) 3.67 10.24 -46.45 2 1 1 17 292.855 4 ↓
Mid Mid (pH 6-8) 3.67 9.06 -3.54 1 1 0 12 291.847 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-[2-(4-chlorophenyl)ethyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4S)-N-[2-(4-chlorophenyl)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) 3.67 10.24 -46.44 2 1 1 17 292.855 4 ↓
Mid Mid (pH 6-8) 3.67 9.18 -3.4 1 1 0 12 291.847 4 ↓

Analogs

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Popular Name: (4R)-N-[(2R)-2-phenylpropyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4R)-N-[(2R)-2-phenylpropyl]-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) 3.79 10.27 -41.75 2 1 1 17 272.437 4 ↓
Hi High (pH 8-9.5) 3.79 9.2 -3.08 1 1 0 12 271.429 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-[(2S)-2-phenylpropyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4R)-N-[(2S)-2-phenylpropyl]-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) 3.79 10.25 -41.51 2 1 1 17 272.437 4 ↓
Hi High (pH 8-9.5) 3.79 9.05 -3.22 1 1 0 12 271.429 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-[(2R)-2-phenylpropyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4S)-N-[(2R)-2-phenylpropyl]-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) 3.79 10.25 -41.44 2 1 1 17 272.437 4 ↓
Hi High (pH 8-9.5) 3.79 9.31 -2.78 1 1 0 12 271.429 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-[(2S)-2-phenylpropyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4S)-N-[(2S)-2-phenylpropyl]-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) 3.79 10.27 -41.75 2 1 1 17 272.437 4 ↓
Hi High (pH 8-9.5) 3.79 9.18 -3.09 1 1 0 12 271.429 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-phenyl-2-[[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]amino]ethanol (1S)-1-phenyl-2-[[(4R)-4,5,6,7-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) 2.00 6.63 -42.18 3 2 1 37 274.409 4 ↓
Mid Mid (pH 6-8) 2.00 5.4 -4.78 2 2 0 32 273.401 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-phenyl-2-[[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]amino]ethanol (1R)-1-phenyl-2-[[(4R)-4,5,6,7-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) 2.00 6.66 -42.57 3 2 1 37 274.409 4 ↓
Mid Mid (pH 6-8) 2.00 5.43 -4.88 2 2 0 32 273.401 4 ↓

Analogs

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Popular Name: (1S)-1-phenyl-2-[[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]amino]ethanol (1S)-1-phenyl-2-[[(4S)-4,5,6,7-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) 2.00 6.6 -42.67 3 2 1 37 274.409 4 ↓
Mid Mid (pH 6-8) 2.00 5.52 -4.68 2 2 0 32 273.401 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-phenyl-2-[[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]amino]ethanol (1R)-1-phenyl-2-[[(4S)-4,5,6,7-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) 2.00 6.69 -42.13 3 2 1 37 274.409 4 ↓
Mid Mid (pH 6-8) 2.00 5.55 -4.61 2 2 0 32 273.401 4 ↓

Analogs

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Popular Name: (4R)-N-[2-(3-fluorophenyl)ethyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4R)-N-[2-(3-fluorophenyl)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) 3.13 9.79 -46.15 2 1 1 17 276.4 4 ↓
Mid Mid (pH 6-8) 3.13 8.6 -4.29 1 1 0 12 275.392 4 ↓

Analogs

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Popular Name: (4S)-N-[2-(3-fluorophenyl)ethyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4S)-N-[2-(3-fluorophenyl)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) 3.13 9.79 -46.3 2 1 1 17 276.4 4 ↓
Mid Mid (pH 6-8) 3.13 8.72 -3.88 1 1 0 12 275.392 4 ↓

Analogs

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Popular Name: (4R)-N-[(1S)-2-(2,6-difluorophenyl)-1-methyl-ethyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4R)-N-[(1S)-2-(2,6-difluorophen…

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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) 3.55 9.22 -4.42 1 1 0 12 307.409 4 ↓
Mid Mid (pH 6-8) 3.55 9.83 -31.51 2 1 1 17 308.417 4 ↓

Analogs

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Popular Name: (4R)-N-[(1R)-2-(2,6-difluorophenyl)-1-methyl-ethyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4R)-N-[(1R)-2-(2,6-difluorophen…

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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) 3.55 9.67 -3.93 1 1 0 12 307.409 4 ↓
Mid Mid (pH 6-8) 3.55 10.46 -31.25 2 1 1 17 308.417 4 ↓

Analogs

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Popular Name: (4S)-N-[(1S)-2-(2,6-difluorophenyl)-1-methyl-ethyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4S)-N-[(1S)-2-(2,6-difluorophen…

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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) 3.55 9.44 -4.26 1 1 0 12 307.409 4 ↓
Mid Mid (pH 6-8) 3.55 10.48 -31.31 2 1 1 17 308.417 4 ↓

Analogs

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Popular Name: (4S)-N-[(1R)-2-(2,6-difluorophenyl)-1-methyl-ethyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4S)-N-[(1R)-2-(2,6-difluorophen…

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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) 3.55 9.59 -4 1 1 0 12 307.409 4 ↓
Mid Mid (pH 6-8) 3.55 9.86 -31.47 2 1 1 17 308.417 4 ↓

Analogs

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Popular Name: (4R)-N-[(1R)-1-methyl-2-(o-tolyl)ethyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4R)-N-[(1R)-1-methyl-2-(o-tolyl…

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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) 3.72 10.68 -36.4 2 1 1 17 286.464 4 ↓
Mid Mid (pH 6-8) 3.72 9.75 -3.4 1 1 0 12 285.456 4 ↓

Analogs

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Popular Name: (4R)-N-[(1S)-1-methyl-2-(o-tolyl)ethyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4R)-N-[(1S)-1-methyl-2-(o-tolyl…

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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) 3.72 10.11 -36.29 2 1 1 17 286.464 4 ↓
Mid Mid (pH 6-8) 3.72 9.5 -3.41 1 1 0 12 285.456 4 ↓

Analogs

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Popular Name: (4S)-N-[(1R)-1-methyl-2-(o-tolyl)ethyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4S)-N-[(1R)-1-methyl-2-(o-tolyl…

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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) 3.72 10.13 -36.24 2 1 1 17 286.464 4 ↓
Mid Mid (pH 6-8) 3.72 9.43 -3.66 1 1 0 12 285.456 4 ↓

Analogs

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Popular Name: (4S)-N-[(1S)-1-methyl-2-(o-tolyl)ethyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4S)-N-[(1S)-1-methyl-2-(o-tolyl…

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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) 3.72 10.74 -36.56 2 1 1 17 286.464 4 ↓
Mid Mid (pH 6-8) 3.72 9.81 -2.7 1 1 0 12 285.456 4 ↓

Analogs

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

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.33 9.01 -35.83 2 2 1 26 302.463 5 ↓
Hi High (pH 8-9.5) 3.33 8.41 -4.63 1 2 0 21 301.455 5 ↓

Analogs

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

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.33 10.11 -31.09 2 2 1 26 302.463 5 ↓
Hi High (pH 8-9.5) 3.33 9.42 -3.52 1 2 0 21 301.455 5 ↓

Analogs

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Popular Name: (4S)-N-[(1S)-2-(2-methoxyphenyl)-1-methyl-ethyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4S)-N-[(1S)-2-(2-methoxyphenyl)…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.33 9.63 -34.88 2 2 1 26 302.463 5 ↓
Hi High (pH 8-9.5) 3.33 8.7 -3.69 1 2 0 21 301.455 5 ↓

Analogs

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

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.33 9.53 -30.65 2 2 1 26 302.463 5 ↓
Hi High (pH 8-9.5) 3.33 9.42 -3.44 1 2 0 21 301.455 5 ↓

Analogs

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Popular Name: (4R)-N-[2-(4-nitrophenyl)ethyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4R)-N-[2-(4-nitrophenyl)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) 2.95 9.25 -7.99 1 4 0 58 302.399 5 ↓
Lo Low (pH 4.5-6) 2.95 10.44 -58.16 2 4 1 62 303.407 5 ↓

Analogs

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Popular Name: (4S)-N-[2-(4-nitrophenyl)ethyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4S)-N-[2-(4-nitrophenyl)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) 2.95 9.37 -7.89 1 4 0 58 302.399 5 ↓
Lo Low (pH 4.5-6) 2.95 10.44 -58.2 2 4 1 62 303.407 5 ↓

Analogs

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Popular Name: 4-[2-[[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]amino]ethyl]phenol 4-[2-[[(4R)-4,5,6,7-tetrahydrobe…

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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 6.87 -45.91 3 2 1 37 274.409 4 ↓
Hi High (pH 8-9.5) 2.51 5.68 -5.11 2 2 0 32 273.401 4 ↓

Analogs

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Popular Name: 4-[2-[[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]amino]ethyl]phenol 4-[2-[[(4S)-4,5,6,7-tetrahydrobe…

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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 6.87 -45.89 3 2 1 37 274.409 4 ↓
Hi High (pH 8-9.5) 2.51 5.8 -4.89 2 2 0 32 273.401 4 ↓

Analogs

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Popular Name: (4R)-N-[2-(m-tolyl)ethyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4R)-N-[2-(m-tolyl)ethyl]-4,5,6,…

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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) 3.42 10.39 -42.41 2 1 1 17 272.437 4 ↓
Hi High (pH 8-9.5) 3.42 9.2 -3.5 1 1 0 12 271.429 4 ↓

Analogs

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Popular Name: (4S)-N-[2-(m-tolyl)ethyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4S)-N-[2-(m-tolyl)ethyl]-4,5,6,…

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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) 3.42 10.39 -42.41 2 1 1 17 272.437 4 ↓
Hi High (pH 8-9.5) 3.42 9.32 -3.19 1 1 0 12 271.429 4 ↓

Analogs

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Popular Name: (4R)-N-[2-(3,5-difluorophenyl)ethyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4R)-N-[2-(3,5-difluorophenyl)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) 3.25 8.8 -3.77 1 1 0 12 293.382 4 ↓
Mid Mid (pH 6-8) 3.25 9.86 -49.32 2 1 1 17 294.39 4 ↓

Analogs

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Popular Name: (4S)-N-[2-(3,5-difluorophenyl)ethyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4S)-N-[2-(3,5-difluorophenyl)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) 3.25 8.67 -3.93 1 1 0 12 293.382 4 ↓
Mid Mid (pH 6-8) 3.25 9.86 -49.33 2 1 1 17 294.39 4 ↓

Analogs

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

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.38 8.96 -38.7 2 2 1 26 302.463 5 ↓
Hi High (pH 8-9.5) 3.38 8.4 -3.92 1 2 0 21 301.455 5 ↓

Analogs

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

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.38 9.57 -39.18 2 2 1 26 302.463 5 ↓
Hi High (pH 8-9.5) 3.38 8.72 -4.47 1 2 0 21 301.455 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-[(1S)-2-(4-methoxyphenyl)-1-methyl-ethyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4S)-N-[(1S)-2-(4-methoxyphenyl)…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.38 9.59 -38.87 2 2 1 26 302.463 5 ↓
Hi High (pH 8-9.5) 3.38 8.63 -4.27 1 2 0 21 301.455 5 ↓

Analogs

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

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.38 8.98 -39.43 2 2 1 26 302.463 5 ↓
Hi High (pH 8-9.5) 3.38 8.63 -4.61 1 2 0 21 301.455 5 ↓

Analogs

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

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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) 1.75 5.8 -8.11 2 3 0 56 298.411 4 ↓
Lo Low (pH 4.5-6) 1.75 7.03 -53.08 3 3 1 61 299.419 4 ↓

Analogs

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Popular Name: 4-[(1R)-1-hydroxy-2-[[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]amino]ethyl]benzonitrile 4-[(1R)-1-hydroxy-2-[[(4R)-4,5,6…

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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) 1.75 5.81 -8.31 2 3 0 56 298.411 4 ↓
Lo Low (pH 4.5-6) 1.75 7.04 -53.48 3 3 1 61 299.419 4 ↓

Parameters Provided:

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Structural Results Found: (before additional filtering)

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