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1999569
1999569

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Popular Name: arol arol

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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) 4.10 -0.46 -7.07 1 2 0 33 258.704 2 ↓

Analogs

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Popular Name: (R)-(2,5-difluorophenyl)-(3,5-dimethylbenzofuran-2-yl)methanamine (R)-(2,5-difluorophenyl)-(3,5-di…

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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) 4.52 8.08 -46.25 3 2 1 41 288.317 2 ↓
Hi High (pH 8-9.5) 4.52 7.74 -6.69 2 2 0 39 287.309 2 ↓

Analogs

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Popular Name: (S)-(2,5-difluorophenyl)-(3,5-dimethylbenzofuran-2-yl)methanamine (S)-(2,5-difluorophenyl)-(3,5-di…

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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) 4.52 8.04 -45.45 3 2 1 41 288.317 2 ↓
Hi High (pH 8-9.5) 4.52 7.7 -5.96 2 2 0 39 287.309 2 ↓

Analogs

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Popular Name: (R)-(2,4-difluorophenyl)-(3,5-dimethylbenzofuran-2-yl)methanamine (R)-(2,4-difluorophenyl)-(3,5-di…

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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) 4.52 8.08 -50.27 3 2 1 41 288.317 2 ↓
Hi High (pH 8-9.5) 4.52 7.74 -6.87 2 2 0 39 287.309 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (S)-(2,4-difluorophenyl)-(3,5-dimethylbenzofuran-2-yl)methanamine (S)-(2,4-difluorophenyl)-(3,5-di…

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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) 4.52 8.04 -49.23 3 2 1 41 288.317 2 ↓
Hi High (pH 8-9.5) 4.52 7.7 -5.7 2 2 0 39 287.309 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (R)-(3,4-difluorophenyl)-(3,5-dimethylbenzofuran-2-yl)methanamine (R)-(3,4-difluorophenyl)-(3,5-di…

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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) 4.52 8.16 -54.9 3 2 1 41 288.317 2 ↓
Hi High (pH 8-9.5) 4.52 7.82 -7.31 2 2 0 39 287.309 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (S)-(3,4-difluorophenyl)-(3,5-dimethylbenzofuran-2-yl)methanamine (S)-(3,4-difluorophenyl)-(3,5-di…

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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) 4.52 8.17 -54.55 3 2 1 41 288.317 2 ↓
Hi High (pH 8-9.5) 4.52 7.84 -7.96 2 2 0 39 287.309 2 ↓

Analogs

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Popular Name: (R)-(3,5-dimethylbenzofuran-2-yl)-(2,5-dimethylphenyl)methanamine (R)-(3,5-dimethylbenzofuran-2-yl…

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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) 5.09 9.1 -44.77 3 2 1 41 280.391 2 ↓
Hi High (pH 8-9.5) 5.09 8.75 -6.95 2 2 0 39 279.383 2 ↓

Analogs

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Popular Name: (S)-(3,5-dimethylbenzofuran-2-yl)-(2,5-dimethylphenyl)methanamine (S)-(3,5-dimethylbenzofuran-2-yl…

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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) 5.09 9.12 -42.99 3 2 1 41 280.391 2 ↓
Hi High (pH 8-9.5) 5.09 8.72 -5.66 2 2 0 39 279.383 2 ↓

Analogs

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Popular Name: (S)-(3,5-dimethylbenzofuran-2-yl)-(2,4-dimethylphenyl)methanamine (S)-(3,5-dimethylbenzofuran-2-yl…

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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) 5.09 9.13 -43.23 3 2 1 41 280.391 2 ↓
Hi High (pH 8-9.5) 5.09 8.78 -6.61 2 2 0 39 279.383 2 ↓

Analogs

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Popular Name: (R)-(3,5-dimethylbenzofuran-2-yl)-(2,4-dimethylphenyl)methanamine (R)-(3,5-dimethylbenzofuran-2-yl…

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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) 5.09 9.09 -44.58 3 2 1 41 280.391 2 ↓
Hi High (pH 8-9.5) 5.09 8.75 -6.56 2 2 0 39 279.383 2 ↓

Analogs

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Popular Name: (R)-(3,5-dimethylbenzofuran-2-yl)-(o-tolyl)methanamine (R)-(3,5-dimethylbenzofuran-2-yl…

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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 8.43 -44.87 3 2 1 41 266.364 2 ↓
Hi High (pH 8-9.5) 4.67 8.21 -5.55 2 2 0 39 265.356 2 ↓

Analogs

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Popular Name: (S)-(3,5-dimethylbenzofuran-2-yl)-(o-tolyl)methanamine (S)-(3,5-dimethylbenzofuran-2-yl…

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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 8.45 -43.07 3 2 1 41 266.364 2 ↓
Hi High (pH 8-9.5) 4.67 8.1 -6.55 2 2 0 39 265.356 2 ↓

Analogs

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Popular Name: (S)-(3,5-dimethylbenzofuran-2-yl)-(4-ethylphenyl)methanamine (S)-(3,5-dimethylbenzofuran-2-yl…

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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) 5.18 9.48 -44.76 3 2 1 41 280.391 3 ↓

Analogs

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Popular Name: (R)-(3,5-dimethylbenzofuran-2-yl)-(4-ethylphenyl)methanamine (R)-(3,5-dimethylbenzofuran-2-yl…

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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) 5.18 9.49 -44.54 3 2 1 41 280.391 3 ↓

Analogs

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Popular Name: (R)-(2,4-dichlorophenyl)-(3,5-dimethylbenzofuran-2-yl)methanamine (R)-(2,4-dichlorophenyl)-(3,5-di…

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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) 5.55 8.96 -50.99 3 2 1 41 321.227 2 ↓
Hi High (pH 8-9.5) 5.55 8.66 -6.59 2 2 0 39 320.219 2 ↓

Analogs

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Popular Name: (S)-(2,4-dichlorophenyl)-(3,5-dimethylbenzofuran-2-yl)methanamine (S)-(2,4-dichlorophenyl)-(3,5-di…

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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) 5.55 8.86 -47.62 3 2 1 41 321.227 2 ↓
Hi High (pH 8-9.5) 5.55 9.14 -6.2 2 2 0 39 320.219 2 ↓

Analogs

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Popular Name: (R)-(2,5-dichlorophenyl)-(3,5-dimethylbenzofuran-2-yl)methanamine (R)-(2,5-dichlorophenyl)-(3,5-di…

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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) 5.55 8.97 -46.07 3 2 1 41 321.227 2 ↓
Hi High (pH 8-9.5) 5.55 8.65 -6.54 2 2 0 39 320.219 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (S)-(2,5-dichlorophenyl)-(3,5-dimethylbenzofuran-2-yl)methanamine (S)-(2,5-dichlorophenyl)-(3,5-di…

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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) 5.55 8.87 -43.89 3 2 1 41 321.227 2 ↓
Hi High (pH 8-9.5) 5.55 8.52 -5.26 2 2 0 39 320.219 2 ↓

Analogs

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Popular Name: (R)-(3,5-dimethylbenzofuran-2-yl)-(3,4-dimethylphenyl)methanamine (R)-(3,5-dimethylbenzofuran-2-yl…

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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) 5.09 9.24 -44.53 3 2 1 41 280.391 2 ↓

Analogs

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Popular Name: (S)-(3,5-dimethylbenzofuran-2-yl)-(3,4-dimethylphenyl)methanamine (S)-(3,5-dimethylbenzofuran-2-yl…

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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) 5.09 9.25 -44.36 3 2 1 41 280.391 2 ↓

Analogs

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Popular Name: (R)-(3-chlorophenyl)-(3,5-dimethylbenzofuran-2-yl)methanamine (R)-(3-chlorophenyl)-(3,5-dimeth…

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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) 4.92 8.55 -47.87 3 2 1 41 286.782 2 ↓
Hi High (pH 8-9.5) 4.92 8.21 -5.76 2 2 0 39 285.774 2 ↓

Analogs

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Popular Name: (S)-(3-chlorophenyl)-(3,5-dimethylbenzofuran-2-yl)methanamine (S)-(3-chlorophenyl)-(3,5-dimeth…

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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) 4.92 8.56 -47.55 3 2 1 41 286.782 2 ↓
Hi High (pH 8-9.5) 4.92 8.22 -6.28 2 2 0 39 285.774 2 ↓

Analogs

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Popular Name: (R)-(3,5-dimethylbenzofuran-2-yl)-(3-methoxyphenyl)methanamine (R)-(3,5-dimethylbenzofuran-2-yl…

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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) 4.30 7.33 -46.07 3 3 1 50 282.363 3 ↓
Hi High (pH 8-9.5) 4.30 6.99 -7.27 2 3 0 48 281.355 3 ↓

Analogs

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Popular Name: (S)-(3,5-dimethylbenzofuran-2-yl)-(3-methoxyphenyl)methanamine (S)-(3,5-dimethylbenzofuran-2-yl…

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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) 4.30 7.34 -45.78 3 3 1 50 282.363 3 ↓
Hi High (pH 8-9.5) 4.30 7 -7.7 2 3 0 48 281.355 3 ↓

Analogs

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Popular Name: (R)-(3,5-dimethylbenzofuran-2-yl)-(4-methoxyphenyl)methanamine (R)-(3,5-dimethylbenzofuran-2-yl…

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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) 4.32 7.34 -47.76 3 3 1 50 282.363 3 ↓

Analogs

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Popular Name: (S)-(3,5-dimethylbenzofuran-2-yl)-(4-methoxyphenyl)methanamine (S)-(3,5-dimethylbenzofuran-2-yl…

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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) 4.32 7.34 -47.42 3 3 1 50 282.363 3 ↓

Analogs

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Popular Name: (R)-(3,4-dichlorophenyl)-(3,5-dimethylbenzofuran-2-yl)methanamine (R)-(3,4-dichlorophenyl)-(3,5-di…

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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) 5.55 9 -52.15 3 2 1 41 321.227 2 ↓
Hi High (pH 8-9.5) 5.55 8.67 -6.06 2 2 0 39 320.219 2 ↓

Analogs

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Popular Name: (S)-(3,4-dichlorophenyl)-(3,5-dimethylbenzofuran-2-yl)methanamine (S)-(3,4-dichlorophenyl)-(3,5-di…

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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) 5.55 9.02 -51.85 3 2 1 41 321.227 2 ↓
Hi High (pH 8-9.5) 5.55 8.68 -6.59 2 2 0 39 320.219 2 ↓

Analogs

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Popular Name: (R)-(2-bromophenyl)-(3,5-dimethylbenzofuran-2-yl)methanamine (R)-(2-bromophenyl)-(3,5-dimethy…

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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) 5.03 8.53 -47.28 3 2 1 41 331.233 2 ↓
Hi High (pH 8-9.5) 5.03 8.21 -8.13 2 2 0 39 330.225 2 ↓

Analogs

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Popular Name: (S)-(2-bromophenyl)-(3,5-dimethylbenzofuran-2-yl)methanamine (S)-(2-bromophenyl)-(3,5-dimethy…

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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) 5.03 8.35 -44.33 3 2 1 41 331.233 2 ↓
Hi High (pH 8-9.5) 5.03 8.04 -5.97 2 2 0 39 330.225 2 ↓

Analogs

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Popular Name: (R)-(3,5-dimethylbenzofuran-2-yl)-(4-fluorophenyl)methanamine (R)-(3,5-dimethylbenzofuran-2-yl…

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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) 4.43 8.1 -50.18 3 2 1 41 270.327 2 ↓
Hi High (pH 8-9.5) 4.43 7.77 -6.78 2 2 0 39 269.319 2 ↓

Analogs

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Popular Name: (S)-(3,5-dimethylbenzofuran-2-yl)-(4-fluorophenyl)methanamine (S)-(3,5-dimethylbenzofuran-2-yl…

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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) 4.43 8.12 -49.91 3 2 1 41 270.327 2 ↓
Hi High (pH 8-9.5) 4.43 7.78 -7.35 2 2 0 39 269.319 2 ↓

Analogs

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Popular Name: (R)-(3,5-dimethylbenzofuran-2-yl)-(2-fluorophenyl)methanamine (R)-(3,5-dimethylbenzofuran-2-yl…

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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) 4.38 8.01 -45.53 3 2 1 41 270.327 2 ↓
Hi High (pH 8-9.5) 4.38 7.68 -7.32 2 2 0 39 269.319 2 ↓

Analogs

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Popular Name: (S)-(3,5-dimethylbenzofuran-2-yl)-(2-fluorophenyl)methanamine (S)-(3,5-dimethylbenzofuran-2-yl…

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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) 4.38 7.97 -44.63 3 2 1 41 270.327 2 ↓
Hi High (pH 8-9.5) 4.38 7.63 -6.44 2 2 0 39 269.319 2 ↓

Analogs

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Popular Name: (R)-(3,5-dimethylbenzofuran-2-yl)-(3-fluorophenyl)methanamine (R)-(3,5-dimethylbenzofuran-2-yl…

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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) 4.41 8.1 -48.88 3 2 1 41 270.327 2 ↓
Hi High (pH 8-9.5) 4.41 7.77 -6.33 2 2 0 39 269.319 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (S)-(3,5-dimethylbenzofuran-2-yl)-(3-fluorophenyl)methanamine (S)-(3,5-dimethylbenzofuran-2-yl…

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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) 4.41 8.12 -48.52 3 2 1 41 270.327 2 ↓
Hi High (pH 8-9.5) 4.41 7.78 -6.79 2 2 0 39 269.319 2 ↓

Analogs

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Popular Name: (R)-(2,6-difluorophenyl)-(3,5-dimethylbenzofuran-2-yl)methanamine (R)-(2,6-difluorophenyl)-(3,5-di…

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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) 4.50 8.17 -37.21 3 2 1 41 288.317 2 ↓
Hi High (pH 8-9.5) 4.50 7.83 -8.07 2 2 0 39 287.309 2 ↓

Analogs

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Popular Name: (S)-(2,6-difluorophenyl)-(3,5-dimethylbenzofuran-2-yl)methanamine (S)-(2,6-difluorophenyl)-(3,5-di…

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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) 4.50 8.11 -36.94 3 2 1 41 288.317 2 ↓
Hi High (pH 8-9.5) 4.50 7.78 -7.48 2 2 0 39 287.309 2 ↓

Analogs

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Popular Name: 4-[(R)-amino-(3,5-dimethylbenzofuran-2-yl)methyl]benzonitrile 4-[(R)-amino-(3,5-dimethylbenzof…

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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) 4.02 8.42 -56.59 3 3 1 65 277.347 2 ↓
Hi High (pH 8-9.5) 4.02 8.08 -9.5 2 3 0 63 276.339 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(S)-amino-(3,5-dimethylbenzofuran-2-yl)methyl]benzonitrile 4-[(S)-amino-(3,5-dimethylbenzof…

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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) 4.02 8.43 -56.31 3 3 1 65 277.347 2 ↓
Hi High (pH 8-9.5) 4.02 8.1 -8.83 2 3 0 63 276.339 2 ↓

Analogs

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Popular Name: (R)-(3,5-dimethylbenzofuran-2-yl)-(2-methoxyphenyl)methanamine (R)-(3,5-dimethylbenzofuran-2-yl…

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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) 4.27 7.55 -43.23 3 3 1 50 282.363 3 ↓
Hi High (pH 8-9.5) 4.27 7.22 -6.98 2 3 0 48 281.355 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (S)-(3,5-dimethylbenzofuran-2-yl)-(2-methoxyphenyl)methanamine (S)-(3,5-dimethylbenzofuran-2-yl…

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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) 4.27 7.59 -42.47 3 3 1 50 282.363 3 ↓
Hi High (pH 8-9.5) 4.27 7.25 -7.66 2 3 0 48 281.355 3 ↓

Analogs

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Popular Name: (R)-(2-chlorophenyl)-(3,5-dimethylbenzofuran-2-yl)methanamine (R)-(2-chlorophenyl)-(3,5-dimeth…

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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) 4.89 8.45 -47.55 3 2 1 41 286.782 2 ↓
Hi High (pH 8-9.5) 4.89 8.15 -7.54 2 2 0 39 285.774 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (S)-(2-chlorophenyl)-(3,5-dimethylbenzofuran-2-yl)methanamine (S)-(2-chlorophenyl)-(3,5-dimeth…

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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) 4.89 8.35 -43.97 3 2 1 41 286.782 2 ↓
Hi High (pH 8-9.5) 4.89 8.62 -6.79 2 2 0 39 285.774 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (R)-(4-chlorophenyl)-(3,5-dimethylbenzofuran-2-yl)methanamine (R)-(4-chlorophenyl)-(3,5-dimeth…

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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) 4.94 8.56 -49.19 3 2 1 41 286.782 2 ↓
Hi High (pH 8-9.5) 4.94 8.22 -6.73 2 2 0 39 285.774 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (S)-(4-chlorophenyl)-(3,5-dimethylbenzofuran-2-yl)methanamine (S)-(4-chlorophenyl)-(3,5-dimeth…

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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) 4.94 8.57 -48.93 3 2 1 41 286.782 2 ↓
Hi High (pH 8-9.5) 4.94 8.24 -6.18 2 2 0 39 285.774 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (S)-(3,5-dimethylbenzofuran-2-yl)-(p-tolyl)methanamine (S)-(3,5-dimethylbenzofuran-2-yl…

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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) 4.71 8.71 -44.72 3 2 1 41 266.364 2 ↓
Hi High (pH 8-9.5) 4.71 8.38 -6.78 2 2 0 39 265.356 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (R)-(3,5-dimethylbenzofuran-2-yl)-(p-tolyl)methanamine (R)-(3,5-dimethylbenzofuran-2-yl…

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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) 4.71 8.73 -44.46 3 2 1 41 266.364 2 ↓
Hi High (pH 8-9.5) 4.71 8.39 -6.39 2 2 0 39 265.356 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (R)-(3-bromophenyl)-(3,5-dimethylbenzofuran-2-yl)methanamine (R)-(3-bromophenyl)-(3,5-dimethy…

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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) 5.05 8.65 -47.97 3 2 1 41 331.233 2 ↓
Hi High (pH 8-9.5) 5.05 8.32 -5.69 2 2 0 39 330.225 2 ↓

Parameters Provided:

ring.id = 144
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 = 144 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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