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33604886
33604886

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Popular Name: INN) INN)

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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) 3.82 2.86 -12.95 0 4 0 44 341.238 6 ↓

Analogs

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Popular Name: (1S)-1-[2-(2-imidazol-1-ylethoxy)phenyl]propan-1-ol (1S)-1-[2-(2-imidazol-1-ylethoxy…

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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) 1.70 6.53 -8.49 1 4 0 47 246.31 6 ↓
Mid Mid (pH 6-8) 1.70 7.05 -35.64 2 4 1 49 247.318 6 ↓

Analogs

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Popular Name: (1R)-1-[2-(2-imidazol-1-ylethoxy)phenyl]propan-1-ol (1R)-1-[2-(2-imidazol-1-ylethoxy…

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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) 1.70 6.53 -8.48 1 4 0 47 246.31 6 ↓
Mid Mid (pH 6-8) 1.70 7.05 -35.87 2 4 1 49 247.318 6 ↓

Analogs

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Popular Name: (1S)-1-[4-(2-imidazol-1-ylethoxy)phenyl]ethanol (1S)-1-[4-(2-imidazol-1-ylethoxy…

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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) 1.24 5.52 -8.96 1 4 0 47 232.283 5 ↓
Mid Mid (pH 6-8) 1.24 6.03 -36.59 2 4 1 49 233.291 5 ↓

Analogs

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Popular Name: (1R)-1-[4-(2-imidazol-1-ylethoxy)phenyl]ethanol (1R)-1-[4-(2-imidazol-1-ylethoxy…

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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) 1.24 5.48 -9.01 1 4 0 47 232.283 5 ↓
Mid Mid (pH 6-8) 1.24 5.99 -36.47 2 4 1 49 233.291 5 ↓

Analogs

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Popular Name: (1S)-1-[4-(2-imidazol-1-ylethoxy)-3-methoxy-phenyl]ethanol (1S)-1-[4-(2-imidazol-1-ylethoxy…

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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) 0.83 5.42 -10.79 1 5 0 57 262.309 6 ↓
Mid Mid (pH 6-8) 0.83 5.93 -36.49 2 5 1 58 263.317 6 ↓

Analogs

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Popular Name: (1R)-1-[4-(2-imidazol-1-ylethoxy)-3-methoxy-phenyl]ethanol (1R)-1-[4-(2-imidazol-1-ylethoxy…

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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) 0.83 5.38 -10.77 1 5 0 57 262.309 6 ↓
Mid Mid (pH 6-8) 0.83 5.9 -36.68 2 5 1 58 263.317 6 ↓

Analogs

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Popular Name: (1S)-1-[2-(2-imidazol-1-ylethoxy)phenyl]ethanol (1S)-1-[2-(2-imidazol-1-ylethoxy…

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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) 1.19 5.63 -8.96 1 4 0 47 232.283 5 ↓
Mid Mid (pH 6-8) 1.19 6.14 -37.11 2 4 1 49 233.291 5 ↓

Analogs

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Popular Name: (1R)-1-[2-(2-imidazol-1-ylethoxy)phenyl]ethanol (1R)-1-[2-(2-imidazol-1-ylethoxy…

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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) 1.19 5.62 -8.92 1 4 0 47 232.283 5 ↓
Mid Mid (pH 6-8) 1.19 6.13 -37.25 2 4 1 49 233.291 5 ↓

Analogs

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Popular Name: (2S)-4-[4-(2-imidazol-1-ylethoxy)phenyl]butan-2-ol (2S)-4-[4-(2-imidazol-1-ylethoxy…

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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) 2.10 7.05 -8.82 1 4 0 47 260.337 7 ↓
Mid Mid (pH 6-8) 2.10 7.56 -35.21 2 4 1 49 261.345 7 ↓

Analogs

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Popular Name: (2R)-4-[4-(2-imidazol-1-ylethoxy)phenyl]butan-2-ol (2R)-4-[4-(2-imidazol-1-ylethoxy…

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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) 2.10 7.05 -8.68 1 4 0 47 260.337 7 ↓
Mid Mid (pH 6-8) 2.10 7.56 -36.05 2 4 1 49 261.345 7 ↓

Analogs

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Popular Name: (1S)-1-[3-(2-imidazol-1-ylethoxy)phenyl]ethanol (1S)-1-[3-(2-imidazol-1-ylethoxy…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.22 5.52 -9.09 1 4 0 47 232.283 5 ↓
Mid Mid (pH 6-8) 1.22 6.03 -36.45 2 4 1 49 233.291 5 ↓

Analogs

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Popular Name: (1R)-1-[3-(2-imidazol-1-ylethoxy)phenyl]ethanol (1R)-1-[3-(2-imidazol-1-ylethoxy…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.22 5.48 -9.1 1 4 0 47 232.283 5 ↓
Mid Mid (pH 6-8) 1.22 5.99 -36.52 2 4 1 49 233.291 5 ↓

Analogs

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Popular Name: (1S)-1-[4-(2-imidazol-1-ylethoxy)phenyl]propan-1-ol (1S)-1-[4-(2-imidazol-1-ylethoxy…

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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) 1.74 6.45 -8.48 1 4 0 47 246.31 6 ↓
Mid Mid (pH 6-8) 1.74 6.96 -35.83 2 4 1 49 247.318 6 ↓

Analogs

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Popular Name: (1R)-1-[4-(2-imidazol-1-ylethoxy)phenyl]propan-1-ol (1R)-1-[4-(2-imidazol-1-ylethoxy…

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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) 1.74 6.42 -8.57 1 4 0 47 246.31 6 ↓
Mid Mid (pH 6-8) 1.74 6.92 -35.61 2 4 1 49 247.318 6 ↓

Analogs

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Popular Name: 1-[2-(2-imidazol-1-ylethoxy)-5-methyl-phenyl]ethanone 1-[2-(2-imidazol-1-ylethoxy)-5-m…

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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) 1.95 9.67 -11.65 0 4 0 44 244.294 5 ↓
Mid Mid (pH 6-8) 1.95 10.21 -36.49 1 4 1 45 245.302 5 ↓

Analogs

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Popular Name: (1R)-1-[2-(2-imidazol-1-ylethoxy)-5-methyl-phenyl]ethanol (1R)-1-[2-(2-imidazol-1-ylethoxy…

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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) 1.62 6.38 -8.63 1 4 0 47 246.31 5 ↓
Mid Mid (pH 6-8) 1.62 6.89 -35.97 2 4 1 49 247.318 5 ↓

Analogs

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Popular Name: (1S)-1-[2-(2-imidazol-1-ylethoxy)-5-methyl-phenyl]ethanol (1S)-1-[2-(2-imidazol-1-ylethoxy…

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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) 1.62 6.39 -8.65 1 4 0 47 246.31 5 ↓
Mid Mid (pH 6-8) 1.62 6.9 -35.76 2 4 1 49 247.318 5 ↓

Analogs

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Popular Name: 2-[2-methyl-1-(2-phenoxyethyl)imidazol-4-yl]ethanamine 2-[2-methyl-1-(2-phenoxyethyl)im…

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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) 0.99 5.84 -44.35 3 4 1 55 246.334 6 ↓
Mid Mid (pH 6-8) 0.99 6.26 -99.68 4 4 2 56 247.342 6 ↓

Analogs

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Popular Name: 2-[1-(2-phenoxyethyl)imidazol-4-yl]ethanamine 2-[1-(2-phenoxyethyl)imidazol-4-…

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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) 0.90 6.04 -44.29 3 4 1 55 232.307 6 ↓
Mid Mid (pH 6-8) 0.90 6.5 -102.86 4 4 2 56 233.315 6 ↓

Analogs

34396701
34396701
34396702
34396702

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Popular Name: 2-Methyl-5-nitro-1-(phenoxyethyl)imidazole; BRN 0618811; Imidazole, 2-methyl-5-nitro-1-(phenoxyethyl)-; LS-78798 2-Methyl-5-nitro-1-(phenoxyethyl…

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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) 1.85 8.55 -8.77 0 6 0 73 247.254 5 ↓
Mid Mid (pH 6-8) 1.85 9.02 -43.07 1 6 1 74 248.262 5 ↓

Analogs

42875908
42875908
42876080
42876080
20253520
20253520

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Popular Name: 2-(2-imidazol-1-ylethoxy)-5-methoxy-benzoic 2-(2-imidazol-1-ylethoxy)-5-meth…

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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) 1.65 7.94 -54.37 0 6 -1 76 261.257 6 ↓
Mid Mid (pH 6-8) 1.65 8.45 -68.8 1 6 0 78 262.265 6 ↓

Analogs

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Popular Name: (E)-3-[2-(2-imidazol-1-ylethoxy)-5-methoxy-phenyl]prop-2-enoic (E)-3-[2-(2-imidazol-1-ylethoxy)…

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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) 1.45 8.54 -55.23 0 6 -1 76 287.295 7 ↓
Mid Mid (pH 6-8) 1.45 9.05 -74.13 1 6 0 78 288.303 7 ↓

Analogs

42875723
42875723

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Popular Name: 2-(2-imidazol-1-ylethoxy)-5-methoxy-benzaldehyde 2-(2-imidazol-1-ylethoxy)-5-meth…

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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) 1.45 6.43 -12.77 0 5 0 53 246.266 6 ↓
Mid Mid (pH 6-8) 1.45 6.94 -44.56 1 5 1 55 247.274 6 ↓

Analogs

42876829
42876829
16489074
16489074
433524
433524

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Popular Name: [2-(2-imidazol-1-ylethoxy)-5-methoxy-phenyl]methanol [2-(2-imidazol-1-ylethoxy)-5-met…

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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) 1.00 4.17 -10.97 1 5 0 57 248.282 6 ↓
Mid Mid (pH 6-8) 1.00 4.68 -40.25 2 5 1 58 249.29 6 ↓

Analogs

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Popular Name: 3-ethylsulfanyl-N-[2-(2-imidazol-1-ylethoxy)phenyl]propanamide 3-ethylsulfanyl-N-[2-(2-imidazol…

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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) 1.98 9.79 -41.58 2 5 1 57 320.438 9 ↓
Mid Mid (pH 6-8) 1.98 9.28 -11.75 1 5 0 56 319.43 9 ↓

Analogs

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Popular Name: N-[3-(2-imidazol-1-ylethoxy)phenyl]-2-(trifluoromethylsulfanyl)acetamide N-[3-(2-imidazol-1-ylethoxy)phen…

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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) 4.90 8.56 -42.31 2 5 1 57 346.354 8 ↓
Mid Mid (pH 6-8) 4.90 8.05 -13.78 1 5 0 56 345.346 8 ↓

Analogs

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Popular Name: N-[[2-(2-imidazol-1-ylethoxy)phenyl]methyl]-2-methyl-propan-2-amine N-[[2-(2-imidazol-1-ylethoxy)phe…

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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) 2.37 9.12 -40.09 2 4 1 44 274.388 7 ↓
Mid Mid (pH 6-8) 2.37 9.64 -83.88 3 4 2 45 275.396 7 ↓

Analogs

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Popular Name: N-[[2-(2-imidazol-1-ylethoxy)phenyl]methyl]-2-methyl-propan-1-amine N-[[2-(2-imidazol-1-ylethoxy)phe…

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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 9.61 -43.94 2 4 1 44 274.388 8 ↓
Mid Mid (pH 6-8) 2.31 10.12 -87.49 3 4 2 45 275.396 8 ↓

Analogs

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Popular Name: N-[[3-(2-imidazol-1-ylethoxy)phenyl]methyl]-2-methyl-propan-2-amine N-[[3-(2-imidazol-1-ylethoxy)phe…

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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) 2.40 9.06 -41.38 2 4 1 44 274.388 7 ↓
Mid Mid (pH 6-8) 2.40 9.57 -78.32 3 4 2 45 275.396 7 ↓

Analogs

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Popular Name: N-[[3-(2-imidazol-1-ylethoxy)phenyl]methyl]-2-methyl-propan-1-amine N-[[3-(2-imidazol-1-ylethoxy)phe…

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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) 2.33 9.55 -45.57 2 4 1 44 274.388 8 ↓
Mid Mid (pH 6-8) 2.33 10.06 -82.2 3 4 2 45 275.396 8 ↓

Analogs

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Popular Name: N-[[4-(2-imidazol-1-ylethoxy)phenyl]methyl]-2-methyl-propan-2-amine N-[[4-(2-imidazol-1-ylethoxy)phe…

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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 9.06 -41.42 2 4 1 44 274.388 7 ↓
Mid Mid (pH 6-8) 2.42 9.57 -78.68 3 4 2 45 275.396 7 ↓

Analogs

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Popular Name: N-[[4-(2-imidazol-1-ylethoxy)phenyl]methyl]-2-methyl-propan-1-amine N-[[4-(2-imidazol-1-ylethoxy)phe…

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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 9.55 -45.48 2 4 1 44 274.388 8 ↓
Mid Mid (pH 6-8) 2.36 10.06 -82.42 3 4 2 45 275.396 8 ↓

Analogs

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Popular Name: 2-methyl-N-[[2-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]methyl]propan-2-amine 2-methyl-N-[[2-[2-(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) 2.46 9.38 -80.59 3 4 2 45 289.423 7 ↓
Mid Mid (pH 6-8) 2.46 8.91 -40.88 2 4 1 44 288.415 7 ↓

Analogs

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Popular Name: 2-methyl-N-[[2-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]methyl]propan-1-amine 2-methyl-N-[[2-[2-(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) 2.40 9.89 -84.47 3 4 2 45 289.423 8 ↓
Mid Mid (pH 6-8) 2.40 9.41 -44.77 2 4 1 44 288.415 8 ↓

Analogs

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Popular Name: 2-methyl-N-[[3-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]methyl]propan-2-amine 2-methyl-N-[[3-[2-(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) 2.48 9.32 -74.85 3 4 2 45 289.423 7 ↓
Mid Mid (pH 6-8) 2.48 8.84 -41.92 2 4 1 44 288.415 7 ↓

Analogs

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Popular Name: 2-methyl-N-[[3-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]methyl]propan-1-amine 2-methyl-N-[[3-[2-(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 9.81 -78.72 3 4 2 45 289.423 8 ↓
Mid Mid (pH 6-8) 2.42 9.34 -46.09 2 4 1 44 288.415 8 ↓

Analogs

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Popular Name: 2-methyl-N-[[4-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]methyl]propan-2-amine 2-methyl-N-[[4-[2-(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) 2.51 9.32 -75.57 3 4 2 45 289.423 7 ↓
Mid Mid (pH 6-8) 2.51 8.84 -41.8 2 4 1 44 288.415 7 ↓

Analogs

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Popular Name: 2-methyl-N-[[4-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]methyl]propan-1-amine 2-methyl-N-[[4-[2-(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) 2.44 9.81 -79.5 3 4 2 45 289.423 8 ↓
Mid Mid (pH 6-8) 2.44 9.34 -45.87 2 4 1 44 288.415 8 ↓

Analogs

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Popular Name: (2S)-1-[1-(2-phenoxyethyl)imidazol-2-yl]propan-2-amine (2S)-1-[1-(2-phenoxyethyl)imidaz…

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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) 1.17 5.77 -39.29 3 4 1 55 246.334 6 ↓
Hi High (pH 8-9.5) 1.17 5.47 -6.72 2 4 0 53 245.326 6 ↓
Mid Mid (pH 6-8) 1.17 6.3 -107.24 4 4 2 56 247.342 6 ↓

Analogs

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Popular Name: (2R)-1-[1-(2-phenoxyethyl)imidazol-2-yl]propan-2-amine (2R)-1-[1-(2-phenoxyethyl)imidaz…

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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) 1.17 5.9 -45.27 3 4 1 55 246.334 6 ↓
Hi High (pH 8-9.5) 1.17 5.61 -7.1 2 4 0 53 245.326 6 ↓
Mid Mid (pH 6-8) 1.17 6.21 -109.04 4 4 2 56 247.342 6 ↓

Analogs

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Popular Name: (2S)-1-[1-[2-(4-bromophenoxy)ethyl]imidazol-2-yl]propan-2-amine (2S)-1-[1-[2-(4-bromophenoxy)eth…

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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) 1.98 6.4 -40.49 3 4 1 55 325.23 6 ↓
Hi High (pH 8-9.5) 1.98 6.04 -7.23 2 4 0 53 324.222 6 ↓
Mid Mid (pH 6-8) 1.98 6.92 -110.26 4 4 2 56 326.238 6 ↓

Analogs

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Popular Name: (2R)-1-[1-[2-(4-bromophenoxy)ethyl]imidazol-2-yl]propan-2-amine (2R)-1-[1-[2-(4-bromophenoxy)eth…

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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) 1.98 6.53 -47.37 3 4 1 55 325.23 6 ↓
Hi High (pH 8-9.5) 1.98 6.3 -6.02 2 4 0 53 324.222 6 ↓
Mid Mid (pH 6-8) 1.98 6.84 -112.25 4 4 2 56 326.238 6 ↓

Analogs

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Popular Name: (2S)-1-[1-[2-(3-bromophenoxy)ethyl]imidazol-2-yl]propan-2-amine (2S)-1-[1-[2-(3-bromophenoxy)eth…

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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) 1.95 6.4 -40.39 3 4 1 55 325.23 6 ↓
Hi High (pH 8-9.5) 1.95 6.04 -6.19 2 4 0 53 324.222 6 ↓
Mid Mid (pH 6-8) 1.95 6.92 -110.34 4 4 2 56 326.238 6 ↓

Analogs

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Popular Name: (2R)-1-[1-[2-(3-bromophenoxy)ethyl]imidazol-2-yl]propan-2-amine (2R)-1-[1-[2-(3-bromophenoxy)eth…

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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) 1.95 6.53 -46.56 3 4 1 55 325.23 6 ↓
Hi High (pH 8-9.5) 1.95 6.25 -7.02 2 4 0 53 324.222 6 ↓
Mid Mid (pH 6-8) 1.95 6.84 -113.24 4 4 2 56 326.238 6 ↓

Analogs

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Popular Name: (2S)-1-[1-(2-phenoxyethyl)imidazol-2-yl]butan-2-amine (2S)-1-[1-(2-phenoxyethyl)imidaz…

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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) 1.70 6.59 -38.98 3 4 1 55 260.361 7 ↓
Mid Mid (pH 6-8) 1.70 7.11 -108.61 4 4 2 56 261.369 7 ↓

Analogs

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Popular Name: (2R)-1-[1-(2-phenoxyethyl)imidazol-2-yl]butan-2-amine (2R)-1-[1-(2-phenoxyethyl)imidaz…

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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) 1.70 6.71 -44.96 3 4 1 55 260.361 7 ↓
Mid Mid (pH 6-8) 1.70 7.02 -110.24 4 4 2 56 261.369 7 ↓

Analogs

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Popular Name: (2S)-1-[1-[2-(4-bromophenoxy)ethyl]imidazol-2-yl]butan-2-amine (2S)-1-[1-[2-(4-bromophenoxy)eth…

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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 7.2 -40.12 3 4 1 55 339.257 7 ↓
Mid Mid (pH 6-8) 2.51 7.74 -111.68 4 4 2 56 340.265 7 ↓

Analogs

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Popular Name: (2R)-1-[1-[2-(4-bromophenoxy)ethyl]imidazol-2-yl]butan-2-amine (2R)-1-[1-[2-(4-bromophenoxy)eth…

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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 7.34 -47.09 3 4 1 55 339.257 7 ↓
Mid Mid (pH 6-8) 2.51 7.65 -113.58 4 4 2 56 340.265 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[1-[2-(3-bromophenoxy)ethyl]imidazol-2-yl]butan-2-amine (2S)-1-[1-[2-(3-bromophenoxy)eth…

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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) 2.49 7.21 -40.05 3 4 1 55 339.257 7 ↓
Mid Mid (pH 6-8) 2.49 7.74 -111.76 4 4 2 56 340.265 7 ↓

Parameters Provided:

ring.id = 543
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 = 543 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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