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Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(3-chloro-4-imidazol-1-yl-phenyl)-N-methyl-ethanamine (1S)-1-(3-chloro-4-imidazol-1-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) 2.20 8.06 -49.68 2 3 1 34 236.726 3 ↓
Hi High (pH 8-9.5) 2.20 6.9 -5.2 1 3 0 30 235.718 3 ↓
Lo Low (pH 4.5-6) 2.20 8.32 -84.7 3 3 2 36 237.734 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(3-chloro-4-imidazol-1-yl-phenyl)-N-methyl-ethanamine (1R)-1-(3-chloro-4-imidazol-1-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) 2.20 8.07 -49.84 2 3 1 34 236.726 3 ↓
Hi High (pH 8-9.5) 2.20 6.9 -5.81 1 3 0 30 235.718 3 ↓
Lo Low (pH 4.5-6) 2.20 8.32 -84.56 3 3 2 36 237.734 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(3-chloro-4-imidazol-1-yl-phenyl)-N-ethyl-ethanamine (1S)-1-(3-chloro-4-imidazol-1-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) 2.58 8.92 -48.39 2 3 1 34 250.753 4 ↓
Hi High (pH 8-9.5) 2.58 7.82 -5.73 1 3 0 30 249.745 4 ↓
Lo Low (pH 4.5-6) 2.58 9.17 -83.94 3 3 2 36 251.761 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(3-chloro-4-imidazol-1-yl-phenyl)-N-ethyl-ethanamine (1R)-1-(3-chloro-4-imidazol-1-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) 2.58 8.91 -48.51 2 3 1 34 250.753 4 ↓
Hi High (pH 8-9.5) 2.58 7.81 -5 1 3 0 30 249.745 4 ↓
Lo Low (pH 4.5-6) 2.58 9.16 -83.8 3 3 2 36 251.761 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(3-chloro-4-imidazol-1-yl-phenyl)ethyl]propan-1-amine N-[(1S)-1-(3-chloro-4-imidazol-1…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.08 9.68 -49.39 2 3 1 34 264.78 5 ↓
Hi High (pH 8-9.5) 3.08 8.58 -5.7 1 3 0 30 263.772 5 ↓
Lo Low (pH 4.5-6) 3.08 9.93 -85.38 3 3 2 36 265.788 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(3-chloro-4-imidazol-1-yl-phenyl)ethyl]propan-1-amine N-[(1R)-1-(3-chloro-4-imidazol-1…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.08 9.67 -49.48 2 3 1 34 264.78 5 ↓
Hi High (pH 8-9.5) 3.08 8.56 -4.98 1 3 0 30 263.772 5 ↓
Lo Low (pH 4.5-6) 3.08 9.91 -85.28 3 3 2 36 265.788 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(3-chloro-4-imidazol-1-yl-phenyl)ethanamine (1S)-1-(3-chloro-4-imidazol-1-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) -0.05 6.3 -55.51 3 3 1 45 222.699 2 ↓
Mid Mid (pH 6-8) -0.05 6 -5.34 2 3 0 44 221.691 2 ↓
Lo Low (pH 4.5-6) -0.05 6.55 -89.88 4 3 2 47 223.707 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(3-chloro-4-imidazol-1-yl-phenyl)ethanamine (1R)-1-(3-chloro-4-imidazol-1-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) -0.05 6.3 -55.63 3 3 1 45 222.699 2 ↓
Mid Mid (pH 6-8) -0.05 5.96 -6.21 2 3 0 44 221.691 2 ↓
Lo Low (pH 4.5-6) -0.05 6.54 -89.69 4 3 2 47 223.707 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(3-bromo-4-imidazol-1-yl-phenyl)-N-methyl-ethanamine (1S)-1-(3-bromo-4-imidazol-1-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) 2.34 8.13 -49.65 2 3 1 34 281.177 3 ↓
Hi High (pH 8-9.5) 2.34 6.96 -5.03 1 3 0 30 280.169 3 ↓
Lo Low (pH 4.5-6) 2.34 8.34 -84.74 3 3 2 36 282.185 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(3-bromo-4-imidazol-1-yl-phenyl)-N-methyl-ethanamine (1R)-1-(3-bromo-4-imidazol-1-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) 2.34 8.14 -49.75 2 3 1 34 281.177 3 ↓
Hi High (pH 8-9.5) 2.34 6.97 -5.65 1 3 0 30 280.169 3 ↓
Lo Low (pH 4.5-6) 2.34 8.34 -84.64 3 3 2 36 282.185 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(3-bromo-4-imidazol-1-yl-phenyl)-N-ethyl-ethanamine (1S)-1-(3-bromo-4-imidazol-1-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) 2.71 8.99 -48.25 2 3 1 34 295.204 4 ↓
Hi High (pH 8-9.5) 2.71 7.89 -5.55 1 3 0 30 294.196 4 ↓
Lo Low (pH 4.5-6) 2.71 9.19 -84.02 3 3 2 36 296.212 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(3-bromo-4-imidazol-1-yl-phenyl)-N-ethyl-ethanamine (1R)-1-(3-bromo-4-imidazol-1-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) 2.71 8.98 -48.39 2 3 1 34 295.204 4 ↓
Hi High (pH 8-9.5) 2.71 7.88 -4.87 1 3 0 30 294.196 4 ↓
Lo Low (pH 4.5-6) 2.71 9.18 -83.85 3 3 2 36 296.212 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(3-bromo-4-imidazol-1-yl-phenyl)ethyl]propan-1-amine N-[(1S)-1-(3-bromo-4-imidazol-1-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.21 9.75 -49.3 2 3 1 34 309.231 5 ↓
Hi High (pH 8-9.5) 3.21 8.65 -5.51 1 3 0 30 308.223 5 ↓
Lo Low (pH 4.5-6) 3.21 9.95 -85.49 3 3 2 36 310.239 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(3-bromo-4-imidazol-1-yl-phenyl)ethyl]propan-1-amine N-[(1R)-1-(3-bromo-4-imidazol-1-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.21 9.73 -49.46 2 3 1 34 309.231 5 ↓
Hi High (pH 8-9.5) 3.21 8.63 -4.82 1 3 0 30 308.223 5 ↓
Lo Low (pH 4.5-6) 3.21 9.93 -85.32 3 3 2 36 310.239 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(3-bromo-4-imidazol-1-yl-phenyl)ethanamine (1S)-1-(3-bromo-4-imidazol-1-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) 0.08 6.36 -55.39 3 3 1 45 267.15 2 ↓
Mid Mid (pH 6-8) 0.08 6.07 -5.18 2 3 0 44 266.142 2 ↓
Lo Low (pH 4.5-6) 0.08 6.57 -89.96 4 3 2 47 268.158 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(3-bromo-4-imidazol-1-yl-phenyl)ethanamine (1R)-1-(3-bromo-4-imidazol-1-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) 0.08 6.37 -55.55 3 3 1 45 267.15 2 ↓
Mid Mid (pH 6-8) 0.08 6.03 -6.1 2 3 0 44 266.142 2 ↓
Lo Low (pH 4.5-6) 0.08 6.56 -89.82 4 3 2 47 268.158 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[3-chloro-4-(2-methylimidazol-1-yl)phenyl]-N-methyl-ethanamine (1R)-1-[3-chloro-4-(2-methylimid…

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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) 2.29 7.81 -49.33 2 3 1 34 250.753 3 ↓
Hi High (pH 8-9.5) 2.29 6.64 -6.61 1 3 0 30 249.745 3 ↓
Lo Low (pH 4.5-6) 2.29 8.27 -81.42 3 3 2 36 251.761 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-[3-chloro-4-(2-methylimidazol-1-yl)phenyl]-N-methyl-ethanamine (1S)-1-[3-chloro-4-(2-methylimid…

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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) 2.29 7.82 -49.46 2 3 1 34 250.753 3 ↓
Hi High (pH 8-9.5) 2.29 6.65 -6.2 1 3 0 30 249.745 3 ↓
Lo Low (pH 4.5-6) 2.29 8.29 -81.92 3 3 2 36 251.761 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-[3-chloro-4-(2-methylimidazol-1-yl)phenyl]-N-ethyl-ethanamine (1S)-1-[3-chloro-4-(2-methylimid…

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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) 2.67 8.68 -49.66 2 3 1 34 264.78 4 ↓
Hi High (pH 8-9.5) 2.67 7.58 -6.19 1 3 0 30 263.772 4 ↓
Lo Low (pH 4.5-6) 2.67 9.14 -82.44 3 3 2 36 265.788 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[3-chloro-4-(2-methylimidazol-1-yl)phenyl]-N-ethyl-ethanamine (1R)-1-[3-chloro-4-(2-methylimid…

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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) 2.67 8.67 -49.65 2 3 1 34 264.78 4 ↓
Hi High (pH 8-9.5) 2.67 7.56 -5.51 1 3 0 30 263.772 4 ↓
Lo Low (pH 4.5-6) 2.67 9.13 -82.72 3 3 2 36 265.788 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-[3-chloro-4-(2-methylimidazol-1-yl)phenyl]ethyl]propan-1-amine N-[(1S)-1-[3-chloro-4-(2-methyli…

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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) 3.17 9.44 -50.66 2 3 1 34 278.807 5 ↓
Hi High (pH 8-9.5) 3.17 8.33 -6.1 1 3 0 30 277.799 5 ↓
Lo Low (pH 4.5-6) 3.17 9.9 -83.92 3 3 2 36 279.815 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-[3-chloro-4-(2-methylimidazol-1-yl)phenyl]ethyl]propan-1-amine N-[(1R)-1-[3-chloro-4-(2-methyli…

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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) 3.17 9.43 -50.69 2 3 1 34 278.807 5 ↓
Hi High (pH 8-9.5) 3.17 8.31 -5.47 1 3 0 30 277.799 5 ↓
Lo Low (pH 4.5-6) 3.17 9.89 -84.18 3 3 2 36 279.815 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[3-chloro-4-(2-methylimidazol-1-yl)phenyl]ethanamine (1R)-1-[3-chloro-4-(2-methylimid…

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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) 0.04 6.04 -55.01 3 3 1 45 236.726 2 ↓
Mid Mid (pH 6-8) 0.04 5.74 -6.64 2 3 0 44 235.718 2 ↓
Lo Low (pH 4.5-6) 0.04 6.5 -86.54 4 3 2 47 237.734 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-[3-chloro-4-(2-methylimidazol-1-yl)phenyl]ethanamine (1S)-1-[3-chloro-4-(2-methylimid…

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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) 0.04 6.04 -55.17 3 3 1 45 236.726 2 ↓
Mid Mid (pH 6-8) 0.04 5.71 -6.87 2 3 0 44 235.718 2 ↓
Lo Low (pH 4.5-6) 0.04 6.5 -87.01 4 3 2 47 237.734 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[3-bromo-4-(2-methylimidazol-1-yl)phenyl]-N-methyl-ethanamine (1R)-1-[3-bromo-4-(2-methylimida…

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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 7.86 -49 2 3 1 34 295.204 3 ↓
Hi High (pH 8-9.5) 2.42 6.69 -6.38 1 3 0 30 294.196 3 ↓
Lo Low (pH 4.5-6) 2.42 8.32 -81.42 3 3 2 36 296.212 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-[3-bromo-4-(2-methylimidazol-1-yl)phenyl]-N-methyl-ethanamine (1S)-1-[3-bromo-4-(2-methylimida…

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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 7.86 -49.18 2 3 1 34 295.204 3 ↓
Hi High (pH 8-9.5) 2.42 6.69 -5.99 1 3 0 30 294.196 3 ↓
Lo Low (pH 4.5-6) 2.42 8.32 -81.9 3 3 2 36 296.212 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-[3-bromo-4-(2-methylimidazol-1-yl)phenyl]-N-ethyl-ethanamine (1S)-1-[3-bromo-4-(2-methylimida…

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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 8.72 -49.55 2 3 1 34 309.231 4 ↓
Hi High (pH 8-9.5) 2.80 7.63 -5.97 1 3 0 30 308.223 4 ↓
Lo Low (pH 4.5-6) 2.80 9.19 -82.62 3 3 2 36 310.239 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[3-bromo-4-(2-methylimidazol-1-yl)phenyl]-N-ethyl-ethanamine (1R)-1-[3-bromo-4-(2-methylimida…

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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 8.72 -49.47 2 3 1 34 309.231 4 ↓
Hi High (pH 8-9.5) 2.80 7.61 -5.3 1 3 0 30 308.223 4 ↓
Lo Low (pH 4.5-6) 2.80 9.18 -82.84 3 3 2 36 310.239 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-[3-bromo-4-(2-methylimidazol-1-yl)phenyl]ethyl]propan-1-amine N-[(1S)-1-[3-bromo-4-(2-methylim…

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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) 3.30 9.49 -50.49 2 3 1 34 323.258 5 ↓
Hi High (pH 8-9.5) 3.30 8.38 -5.95 1 3 0 30 322.25 5 ↓
Lo Low (pH 4.5-6) 3.30 9.95 -84.1 3 3 2 36 324.266 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-[3-bromo-4-(2-methylimidazol-1-yl)phenyl]ethyl]propan-1-amine N-[(1R)-1-[3-bromo-4-(2-methylim…

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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) 3.30 9.48 -50.49 2 3 1 34 323.258 5 ↓
Hi High (pH 8-9.5) 3.30 8.36 -5.26 1 3 0 30 322.25 5 ↓
Lo Low (pH 4.5-6) 3.30 9.94 -84.34 3 3 2 36 324.266 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[3-bromo-4-(2-methylimidazol-1-yl)phenyl]ethanamine (1R)-1-[3-bromo-4-(2-methylimida…

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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) 0.17 6.09 -54.65 3 3 1 45 281.177 2 ↓
Mid Mid (pH 6-8) 0.17 5.79 -6.46 2 3 0 44 280.169 2 ↓
Lo Low (pH 4.5-6) 0.17 6.55 -86.49 4 3 2 47 282.185 2 ↓

Analogs

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Popular Name: (1S)-1-[3-bromo-4-(2-methylimidazol-1-yl)phenyl]ethanamine (1S)-1-[3-bromo-4-(2-methylimida…

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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) 0.17 6.09 -54.85 3 3 1 45 281.177 2 ↓
Mid Mid (pH 6-8) 0.17 5.76 -6.63 2 3 0 44 280.169 2 ↓
Lo Low (pH 4.5-6) 0.17 6.55 -86.95 4 3 2 47 282.185 2 ↓

Analogs

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Popular Name: (1R)-1-[3-chloro-4-(2-ethylimidazol-1-yl)phenyl]-N-methyl-ethanamine (1R)-1-[3-chloro-4-(2-ethylimida…

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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 8.43 -49.4 2 3 1 34 264.78 4 ↓
Hi High (pH 8-9.5) 2.86 7.25 -6.56 1 3 0 30 263.772 4 ↓
Lo Low (pH 4.5-6) 2.86 8.96 -81.43 3 3 2 36 265.788 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-[3-chloro-4-(2-ethylimidazol-1-yl)phenyl]-N-methyl-ethanamine (1S)-1-[3-chloro-4-(2-ethylimida…

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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 8.42 -49.64 2 3 1 34 264.78 4 ↓
Hi High (pH 8-9.5) 2.86 7.26 -6.12 1 3 0 30 263.772 4 ↓
Lo Low (pH 4.5-6) 2.86 8.96 -81.07 3 3 2 36 265.788 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[3-chloro-4-(2-ethylimidazol-1-yl)phenyl]-N-ethyl-ethanamine (1R)-1-[3-chloro-4-(2-ethylimida…

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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) 3.24 9.26 -48.3 2 3 1 34 278.807 5 ↓
Hi High (pH 8-9.5) 3.24 8.18 -6.41 1 3 0 30 277.799 5 ↓
Lo Low (pH 4.5-6) 3.24 9.79 -80.84 3 3 2 36 279.815 5 ↓

Analogs

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Popular Name: (1S)-1-[3-chloro-4-(2-ethylimidazol-1-yl)phenyl]-N-ethyl-ethanamine (1S)-1-[3-chloro-4-(2-ethylimida…

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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) 3.24 9.26 -48.54 2 3 1 34 278.807 5 ↓
Hi High (pH 8-9.5) 3.24 8.17 -5.98 1 3 0 30 277.799 5 ↓
Lo Low (pH 4.5-6) 3.24 9.78 -80.57 3 3 2 36 279.815 5 ↓

Analogs

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Popular Name: N-[(1S)-1-[3-chloro-4-(2-ethylimidazol-1-yl)phenyl]ethyl]propan-1-amine N-[(1S)-1-[3-chloro-4-(2-ethylim…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.74 10.05 -50.8 2 3 1 34 292.834 6 ↓
Hi High (pH 8-9.5) 3.74 8.94 -6.06 1 3 0 30 291.826 6 ↓
Lo Low (pH 4.5-6) 3.74 10.56 -83.75 3 3 2 36 293.842 6 ↓

Analogs

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Popular Name: N-[(1R)-1-[3-chloro-4-(2-ethylimidazol-1-yl)phenyl]ethyl]propan-1-amine N-[(1R)-1-[3-chloro-4-(2-ethylim…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.74 10.03 -50.84 2 3 1 34 292.834 6 ↓
Hi High (pH 8-9.5) 3.74 8.92 -5.4 1 3 0 30 291.826 6 ↓
Lo Low (pH 4.5-6) 3.74 10.55 -83.6 3 3 2 36 293.842 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[3-chloro-4-(2-ethylimidazol-1-yl)phenyl]ethanamine (1R)-1-[3-chloro-4-(2-ethylimida…

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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) 0.61 6.65 -55.04 3 3 1 45 250.753 3 ↓
Mid Mid (pH 6-8) 0.61 6.35 -6.58 2 3 0 44 249.745 3 ↓
Lo Low (pH 4.5-6) 0.61 7.17 -86.6 4 3 2 47 251.761 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-[3-chloro-4-(2-ethylimidazol-1-yl)phenyl]ethanamine (1S)-1-[3-chloro-4-(2-ethylimida…

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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) 0.61 6.65 -55.35 3 3 1 45 250.753 3 ↓
Mid Mid (pH 6-8) 0.61 6.32 -6.72 2 3 0 44 249.745 3 ↓
Lo Low (pH 4.5-6) 0.61 7.17 -86.13 4 3 2 47 251.761 3 ↓

Analogs

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Popular Name: (1R)-1-[3-bromo-4-(2-ethylimidazol-1-yl)phenyl]-N-methyl-ethanamine (1R)-1-[3-bromo-4-(2-ethylimidaz…

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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) 3.00 8.45 -49.1 2 3 1 34 309.231 4 ↓
Hi High (pH 8-9.5) 3.00 7.29 -6.33 1 3 0 30 308.223 4 ↓
Lo Low (pH 4.5-6) 3.00 8.97 -81.37 3 3 2 36 310.239 4 ↓

Analogs

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Popular Name: (1S)-1-[3-bromo-4-(2-ethylimidazol-1-yl)phenyl]-N-methyl-ethanamine (1S)-1-[3-bromo-4-(2-ethylimidaz…

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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) 3.00 8.46 -49.32 2 3 1 34 309.231 4 ↓
Hi High (pH 8-9.5) 3.00 7.29 -5.95 1 3 0 30 308.223 4 ↓
Lo Low (pH 4.5-6) 3.00 8.97 -81.04 3 3 2 36 310.239 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[3-bromo-4-(2-ethylimidazol-1-yl)phenyl]-N-ethyl-ethanamine (1R)-1-[3-bromo-4-(2-ethylimidaz…

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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) 3.37 9.31 -48.02 2 3 1 34 323.258 5 ↓
Hi High (pH 8-9.5) 3.37 8.22 -6.19 1 3 0 30 322.25 5 ↓
Lo Low (pH 4.5-6) 3.37 9.81 -80.79 3 3 2 36 324.266 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-[3-bromo-4-(2-ethylimidazol-1-yl)phenyl]-N-ethyl-ethanamine (1S)-1-[3-bromo-4-(2-ethylimidaz…

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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) 3.37 9.3 -48.27 2 3 1 34 323.258 5 ↓
Hi High (pH 8-9.5) 3.37 8.2 -5.79 1 3 0 30 322.25 5 ↓
Lo Low (pH 4.5-6) 3.37 9.82 -80.49 3 3 2 36 324.266 5 ↓

Analogs

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Popular Name: N-[(1S)-1-[3-bromo-4-(2-ethylimidazol-1-yl)phenyl]ethyl]propan-1-amine N-[(1S)-1-[3-bromo-4-(2-ethylimi…

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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) 3.87 10.08 -50.66 2 3 1 34 337.285 6 ↓
Hi High (pH 8-9.5) 3.87 8.97 -5.88 1 3 0 30 336.277 6 ↓
Lo Low (pH 4.5-6) 3.87 10.6 -83.89 3 3 2 36 338.293 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-[3-bromo-4-(2-ethylimidazol-1-yl)phenyl]ethyl]propan-1-amine N-[(1R)-1-[3-bromo-4-(2-ethylimi…

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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) 3.87 10.06 -50.69 2 3 1 34 337.285 6 ↓
Hi High (pH 8-9.5) 3.87 8.95 -5.2 1 3 0 30 336.277 6 ↓
Lo Low (pH 4.5-6) 3.87 10.58 -83.75 3 3 2 36 338.293 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[3-bromo-4-(2-ethylimidazol-1-yl)phenyl]ethanamine (1R)-1-[3-bromo-4-(2-ethylimidaz…

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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) 0.74 6.68 -54.76 3 3 1 45 295.204 3 ↓
Mid Mid (pH 6-8) 0.74 6.38 -6.41 2 3 0 44 294.196 3 ↓
Lo Low (pH 4.5-6) 0.74 7.2 -86.54 4 3 2 47 296.212 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-[3-bromo-4-(2-ethylimidazol-1-yl)phenyl]ethanamine (1S)-1-[3-bromo-4-(2-ethylimidaz…

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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) 0.74 6.68 -55.02 3 3 1 45 295.204 3 ↓
Mid Mid (pH 6-8) 0.74 6.35 -6.57 2 3 0 44 294.196 3 ↓
Lo Low (pH 4.5-6) 0.74 7.2 -86.14 4 3 2 47 296.212 3 ↓

Analogs

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Popular Name: (1R)-1-[3-chloro-4-(4,5-dimethylimidazol-1-yl)phenyl]-N-methyl-ethanamine (1R)-1-[3-chloro-4-(4,5-dimethyl…

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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) 2.65 9.25 -48.92 2 3 1 34 264.78 3 ↓
Hi High (pH 8-9.5) 2.65 8.07 -6.67 1 3 0 30 263.772 3 ↓
Mid Mid (pH 6-8) 2.65 9.71 -83.41 3 3 2 36 265.788 3 ↓

Analogs

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Popular Name: (1S)-1-[3-chloro-4-(4,5-dimethylimidazol-1-yl)phenyl]-N-methyl-ethanamine (1S)-1-[3-chloro-4-(4,5-dimethyl…

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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) 2.65 9.24 -49.19 2 3 1 34 264.78 3 ↓
Hi High (pH 8-9.5) 2.65 8.08 -6.31 1 3 0 30 263.772 3 ↓
Mid Mid (pH 6-8) 2.65 9.7 -82.82 3 3 2 36 265.788 3 ↓

Parameters Provided:

ring.id = 1987
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 = 1987 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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