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Popular Name: (1S)-2-(3-chlorophenyl)-1-(4,5,6,7-tetrahydrobenzothiophen-2-yl)ethanamine (1S)-2-(3-chlorophenyl)-1-(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) 2.96 9.31 -43.72 3 1 1 28 292.855 3 ↓
Hi High (pH 8-9.5) 2.96 8.98 -3.67 2 1 0 26 291.847 3 ↓

Analogs

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Popular Name: (1R)-2-(3-chlorophenyl)-1-(4,5,6,7-tetrahydrobenzothiophen-2-yl)ethanamine (1R)-2-(3-chlorophenyl)-1-(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) 2.96 9.32 -41.19 3 1 1 28 292.855 3 ↓
Hi High (pH 8-9.5) 2.96 9 -3.32 2 1 0 26 291.847 3 ↓

Analogs

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Popular Name: (1S)-2-phenyl-1-(4,5,6,7-tetrahydrobenzothiophen-2-yl)ethanamine (1S)-2-phenyl-1-(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) 2.31 8.79 -39.82 3 1 1 28 258.41 3 ↓
Hi High (pH 8-9.5) 2.31 8.47 -3.24 2 1 0 26 257.402 3 ↓

Analogs

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Popular Name: (1R)-2-phenyl-1-(4,5,6,7-tetrahydrobenzothiophen-2-yl)ethanamine (1R)-2-phenyl-1-(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) 2.31 8.79 -39.82 3 1 1 28 258.41 3 ↓
Hi High (pH 8-9.5) 2.31 8.49 -2.93 2 1 0 26 257.402 3 ↓

Analogs

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Popular Name: (1S)-2-(2-chlorophenyl)-1-(4,5,6,7-tetrahydrobenzothiophen-2-yl)ethanamine (1S)-2-(2-chlorophenyl)-1-(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) 2.94 9.44 -33.14 3 1 1 28 292.855 3 ↓
Hi High (pH 8-9.5) 2.94 9.13 -3.81 2 1 0 26 291.847 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-2-(2-chlorophenyl)-1-(4,5,6,7-tetrahydrobenzothiophen-2-yl)ethanamine (1R)-2-(2-chlorophenyl)-1-(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) 2.94 9.18 -39.88 3 1 1 28 292.855 3 ↓
Hi High (pH 8-9.5) 2.94 8.87 -3.15 2 1 0 26 291.847 3 ↓

Analogs

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Popular Name: (1S)-2-(2-nitrophenyl)-1-(4,5,6,7-tetrahydrobenzothiophen-2-yl)ethanamine (1S)-2-(2-nitrophenyl)-1-(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) 2.22 9.12 -46.03 3 4 1 73 303.407 4 ↓
Hi High (pH 8-9.5) 2.22 8.83 -7.76 2 4 0 72 302.399 4 ↓

Analogs

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Popular Name: (1R)-2-(2-nitrophenyl)-1-(4,5,6,7-tetrahydrobenzothiophen-2-yl)ethanamine (1R)-2-(2-nitrophenyl)-1-(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) 2.22 9.14 -47.29 3 4 1 73 303.407 4 ↓
Hi High (pH 8-9.5) 2.22 8.81 -9.28 2 4 0 72 302.399 4 ↓

Analogs

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Popular Name: (1S)-2-(4-methoxyphenyl)-1-(4,5,6,7-tetrahydrobenzothiophen-2-yl)ethanamine (1S)-2-(4-methoxyphenyl)-1-(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) 2.36 8.09 -43.07 3 2 1 37 288.436 4 ↓
Hi High (pH 8-9.5) 2.36 7.79 -4.41 2 2 0 35 287.428 4 ↓

Analogs

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Popular Name: (1R)-2-(4-methoxyphenyl)-1-(4,5,6,7-tetrahydrobenzothiophen-2-yl)ethanamine (1R)-2-(4-methoxyphenyl)-1-(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) 2.36 8.09 -42.42 3 2 1 37 288.436 4 ↓
Hi High (pH 8-9.5) 2.36 7.77 -4.66 2 2 0 35 287.428 4 ↓

Analogs

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Popular Name: (1S)-2-(4-nitrophenyl)-1-(4,5,6,7-tetrahydrobenzothiophen-2-yl)ethanamine (1S)-2-(4-nitrophenyl)-1-(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) 2.26 9.51 -55.46 3 4 1 73 303.407 4 ↓
Hi High (pH 8-9.5) 2.26 9.19 -7.84 2 4 0 72 302.399 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-2-(4-nitrophenyl)-1-(4,5,6,7-tetrahydrobenzothiophen-2-yl)ethanamine (1R)-2-(4-nitrophenyl)-1-(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) 2.26 9.51 -55.44 3 4 1 73 303.407 4 ↓
Hi High (pH 8-9.5) 2.26 9.21 -7.3 2 4 0 72 302.399 4 ↓

Analogs

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Popular Name: (1S)-2-(4-fluorophenyl)-1-(4,5,6,7-tetrahydrobenzothiophen-2-yl)ethanamine (1S)-2-(4-fluorophenyl)-1-(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) 2.47 8.86 -45.02 3 1 1 28 276.4 3 ↓
Hi High (pH 8-9.5) 2.47 8.54 -4.12 2 1 0 26 275.392 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-2-(4-fluorophenyl)-1-(4,5,6,7-tetrahydrobenzothiophen-2-yl)ethanamine (1R)-2-(4-fluorophenyl)-1-(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) 2.47 8.86 -45.05 3 1 1 28 276.4 3 ↓
Hi High (pH 8-9.5) 2.47 8.56 -3.74 2 1 0 26 275.392 3 ↓

Analogs

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Popular Name: (1S)-2-(4-chlorophenyl)-1-(4,5,6,7-tetrahydrobenzothiophen-2-yl)ethanamine (1S)-2-(4-chlorophenyl)-1-(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) 2.98 9.32 -43.98 3 1 1 28 292.855 3 ↓
Hi High (pH 8-9.5) 2.98 8.99 -3.49 2 1 0 26 291.847 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-2-(4-chlorophenyl)-1-(4,5,6,7-tetrahydrobenzothiophen-2-yl)ethanamine (1R)-2-(4-chlorophenyl)-1-(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) 2.98 9.32 -44 3 1 1 28 292.855 3 ↓
Hi High (pH 8-9.5) 2.98 9.01 -3.05 2 1 0 26 291.847 3 ↓

Analogs

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Popular Name: (1S)-2-(3-methoxyphenyl)-1-(4,5,6,7-tetrahydrobenzothiophen-2-yl)ethanamine (1S)-2-(3-methoxyphenyl)-1-(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) 2.34 8.09 -41.95 3 2 1 37 288.436 4 ↓
Hi High (pH 8-9.5) 2.34 7.79 -4.41 2 2 0 35 287.428 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-2-(3-methoxyphenyl)-1-(4,5,6,7-tetrahydrobenzothiophen-2-yl)ethanamine (1R)-2-(3-methoxyphenyl)-1-(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) 2.34 8.09 -39.63 3 2 1 37 288.436 4 ↓
Hi High (pH 8-9.5) 2.34 7.77 -4.6 2 2 0 35 287.428 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-2-(2-methoxyphenyl)-1-(4,5,6,7-tetrahydrobenzothiophen-2-yl)ethanamine (1S)-2-(2-methoxyphenyl)-1-(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) 2.31 8.54 -34.44 3 2 1 37 288.436 4 ↓
Hi High (pH 8-9.5) 2.31 8.25 -3.93 2 2 0 35 287.428 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-2-(2-methoxyphenyl)-1-(4,5,6,7-tetrahydrobenzothiophen-2-yl)ethanamine (1R)-2-(2-methoxyphenyl)-1-(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) 2.31 8.12 -38.61 3 2 1 37 288.436 4 ↓
Hi High (pH 8-9.5) 2.31 7.8 -4.76 2 2 0 35 287.428 4 ↓

Analogs

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Popular Name: (1S)-2-(3-fluorophenyl)-1-(4,5,6,7-tetrahydrobenzothiophen-2-yl)ethanamine (1S)-2-(3-fluorophenyl)-1-(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) 2.44 8.86 -44.73 3 1 1 28 276.4 3 ↓
Hi High (pH 8-9.5) 2.44 8.56 -3.66 2 1 0 26 275.392 3 ↓

Analogs

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Popular Name: (1R)-2-(3-fluorophenyl)-1-(4,5,6,7-tetrahydrobenzothiophen-2-yl)ethanamine (1R)-2-(3-fluorophenyl)-1-(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) 2.44 8.86 -42 3 1 1 28 276.4 3 ↓
Hi High (pH 8-9.5) 2.44 8.54 -4.16 2 1 0 26 275.392 3 ↓

Analogs

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Popular Name: (1S)-2-(2-fluorophenyl)-1-(4,5,6,7-tetrahydrobenzothiophen-2-yl)ethanamine (1S)-2-(2-fluorophenyl)-1-(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) 2.42 8.95 -34.82 3 1 1 28 276.4 3 ↓
Hi High (pH 8-9.5) 2.42 8.64 -4.23 2 1 0 26 275.392 3 ↓

Analogs

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Popular Name: (1R)-2-(2-fluorophenyl)-1-(4,5,6,7-tetrahydrobenzothiophen-2-yl)ethanamine (1R)-2-(2-fluorophenyl)-1-(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) 2.42 8.8 -40.88 3 1 1 28 276.4 3 ↓
Hi High (pH 8-9.5) 2.42 8.49 -3.95 2 1 0 26 275.392 3 ↓

Analogs

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Popular Name: (1S)-2-(o-tolyl)-1-(4,5,6,7-tetrahydrobenzothiophen-2-yl)ethanamine (1S)-2-(o-tolyl)-1-(4,5,6,7-tetr…

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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) 2.71 9.23 -39.31 3 1 1 28 272.437 3 ↓
Hi High (pH 8-9.5) 2.71 8.89 -3.26 2 1 0 26 271.429 3 ↓

Analogs

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Popular Name: (1R)-2-(o-tolyl)-1-(4,5,6,7-tetrahydrobenzothiophen-2-yl)ethanamine (1R)-2-(o-tolyl)-1-(4,5,6,7-tetr…

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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) 2.71 9.23 -39.68 3 1 1 28 272.437 3 ↓
Hi High (pH 8-9.5) 2.71 8.92 -3.1 2 1 0 26 271.429 3 ↓

Analogs

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Popular Name: (1S)-2-(p-tolyl)-1-(4,5,6,7-tetrahydrobenzothiophen-2-yl)ethanamine (1S)-2-(p-tolyl)-1-(4,5,6,7-tetr…

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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) 2.75 9.47 -39.91 3 1 1 28 272.437 3 ↓
Hi High (pH 8-9.5) 2.75 9.15 -3.25 2 1 0 26 271.429 3 ↓

Analogs

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Popular Name: (1R)-2-(p-tolyl)-1-(4,5,6,7-tetrahydrobenzothiophen-2-yl)ethanamine (1R)-2-(p-tolyl)-1-(4,5,6,7-tetr…

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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) 2.75 9.47 -39.89 3 1 1 28 272.437 3 ↓
Hi High (pH 8-9.5) 2.75 9.17 -2.99 2 1 0 26 271.429 3 ↓

Analogs

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Popular Name: (1S)-2-(4-methoxyphenyl)-N-methyl-1-(4,5,6,7-tetrahydrobenzothiophen-2-yl)ethanamine (1S)-2-(4-methoxyphenyl)-N-methy…

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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) 4.62 9.66 -43.2 2 2 1 26 302.463 5 ↓
Hi High (pH 8-9.5) 4.62 8.57 -4.51 1 2 0 21 301.455 5 ↓

Analogs

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Popular Name: (1R)-2-(4-methoxyphenyl)-N-methyl-1-(4,5,6,7-tetrahydrobenzothiophen-2-yl)ethanamine (1R)-2-(4-methoxyphenyl)-N-methy…

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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) 4.62 9.86 -37.06 2 2 1 26 302.463 5 ↓
Hi High (pH 8-9.5) 4.62 8.77 -4.17 1 2 0 21 301.455 5 ↓

Analogs

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Popular Name: (1S)-2-(4-fluorophenyl)-N-methyl-1-(4,5,6,7-tetrahydrobenzothiophen-2-yl)ethanamine (1S)-2-(4-fluorophenyl)-N-methyl…

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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) 4.72 10.43 -44.88 2 1 1 17 290.427 4 ↓
Hi High (pH 8-9.5) 4.72 9.34 -3.93 1 1 0 12 289.419 4 ↓

Analogs

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Popular Name: (1R)-2-(4-fluorophenyl)-N-methyl-1-(4,5,6,7-tetrahydrobenzothiophen-2-yl)ethanamine (1R)-2-(4-fluorophenyl)-N-methyl…

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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) 4.72 10.63 -39.41 2 1 1 17 290.427 4 ↓
Hi High (pH 8-9.5) 4.72 9.54 -3.38 1 1 0 12 289.419 4 ↓

Analogs

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Popular Name: (1S)-2-(3-methoxyphenyl)-N-methyl-1-(4,5,6,7-tetrahydrobenzothiophen-2-yl)ethanamine (1S)-2-(3-methoxyphenyl)-N-methy…

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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) 4.59 9.66 -40.44 2 2 1 26 302.463 5 ↓
Hi High (pH 8-9.5) 4.59 8.57 -4.61 1 2 0 21 301.455 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-2-(3-methoxyphenyl)-N-methyl-1-(4,5,6,7-tetrahydrobenzothiophen-2-yl)ethanamine (1R)-2-(3-methoxyphenyl)-N-methy…

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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) 4.59 9.86 -36.66 2 2 1 26 302.463 5 ↓
Hi High (pH 8-9.5) 4.59 8.78 -4.09 1 2 0 21 301.455 5 ↓

Analogs

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Popular Name: (1S)-2-(2-methoxyphenyl)-N-methyl-1-(4,5,6,7-tetrahydrobenzothiophen-2-yl)ethanamine (1S)-2-(2-methoxyphenyl)-N-methy…

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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) 4.57 9.76 -35.87 2 2 1 26 302.463 5 ↓
Hi High (pH 8-9.5) 4.57 8.87 -4.59 1 2 0 21 301.455 5 ↓

Analogs

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Popular Name: (1R)-2-(2-methoxyphenyl)-N-methyl-1-(4,5,6,7-tetrahydrobenzothiophen-2-yl)ethanamine (1R)-2-(2-methoxyphenyl)-N-methy…

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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) 4.57 9.91 -33.61 2 2 1 26 302.463 5 ↓
Hi High (pH 8-9.5) 4.57 8.75 -4.09 1 2 0 21 301.455 5 ↓

Analogs

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Popular Name: (1S)-2-(3-fluorophenyl)-N-methyl-1-(4,5,6,7-tetrahydrobenzothiophen-2-yl)ethanamine (1S)-2-(3-fluorophenyl)-N-methyl…

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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) 4.70 10.42 -42.2 2 1 1 17 290.427 4 ↓
Hi High (pH 8-9.5) 4.70 9.34 -4.07 1 1 0 12 289.419 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-2-(3-fluorophenyl)-N-methyl-1-(4,5,6,7-tetrahydrobenzothiophen-2-yl)ethanamine (1R)-2-(3-fluorophenyl)-N-methyl…

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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) 4.70 10.63 -39.2 2 1 1 17 290.427 4 ↓
Hi High (pH 8-9.5) 4.70 9.54 -3.29 1 1 0 12 289.419 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-2-(2-fluorophenyl)-N-methyl-1-(4,5,6,7-tetrahydrobenzothiophen-2-yl)ethanamine (1S)-2-(2-fluorophenyl)-N-methyl…

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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) 4.67 10.44 -36.11 2 1 1 17 290.427 4 ↓
Hi High (pH 8-9.5) 4.67 9.41 -4.77 1 1 0 12 289.419 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-2-(2-fluorophenyl)-N-methyl-1-(4,5,6,7-tetrahydrobenzothiophen-2-yl)ethanamine (1R)-2-(2-fluorophenyl)-N-methyl…

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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) 4.67 10.59 -35.68 2 1 1 17 290.427 4 ↓
Hi High (pH 8-9.5) 4.67 9.43 -3.65 1 1 0 12 289.419 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-N-methyl-2-phenyl-1-(4,5,6,7-tetrahydrobenzothiophen-2-yl)ethanamine (1S)-N-methyl-2-phenyl-1-(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) 4.56 10.36 -39.95 2 1 1 17 272.437 4 ↓
Hi High (pH 8-9.5) 4.56 9.27 -3.21 1 1 0 12 271.429 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N-methyl-2-phenyl-1-(4,5,6,7-tetrahydrobenzothiophen-2-yl)ethanamine (1R)-N-methyl-2-phenyl-1-(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) 4.56 10.56 -34.54 2 1 1 17 272.437 4 ↓
Hi High (pH 8-9.5) 4.56 9.47 -2.68 1 1 0 12 271.429 4 ↓

Parameters Provided:

ring.id = 37751
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 = 37751 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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