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Analogs

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Popular Name: (E)-3-[4-[(4-methylphenoxy)methyl]phenyl]prop-2-enoic (E)-3-[4-[(4-methylphenoxy)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) 4.01 10.3 -49.94 0 3 -1 49 267.304 5 ↓

Analogs

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Popular Name: (E)-3-[3-fluoro-4-[(4-methylphenoxy)methyl]phenyl]prop-2-enoic (E)-3-[3-fluoro-4-[(4-methylphen…

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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 10.46 -47.25 0 3 -1 49 285.294 5 ↓

Analogs

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Popular Name: (E)-3-[3-[(4-methylphenoxy)methyl]phenyl]prop-2-enoic (E)-3-[3-[(4-methylphenoxy)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) 3.99 10.29 -50.76 0 3 -1 49 267.304 5 ↓

Analogs

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Popular Name: (E)-3-[5-fluoro-2-[(4-methylphenoxy)methyl]phenyl]prop-2-enoic (E)-3-[5-fluoro-2-[(4-methylphen…

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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) 3.92 10.4 -46.98 0 3 -1 49 285.294 5 ↓

Analogs

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Popular Name: (E)-3-[2-fluoro-5-[(4-methylphenoxy)methyl]phenyl]prop-2-enoic (E)-3-[2-fluoro-5-[(4-methylphen…

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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) 3.92 10.33 -52.46 0 3 -1 49 285.294 5 ↓

Analogs

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Popular Name: (E)-3-[2-[(2-cyanophenoxy)methyl]phenyl]prop-2-enoic (E)-3-[2-[(2-cyanophenoxy)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) 3.04 10.08 -49.58 0 4 -1 73 278.287 5 ↓

Analogs

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Popular Name: (E)-3-[4-[(2-cyanophenoxy)methyl]phenyl]prop-2-enoic (E)-3-[4-[(2-cyanophenoxy)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) 3.27 10.06 -57.04 0 4 -1 73 278.287 5 ↓

Analogs

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Popular Name: (E)-3-[3-[(2-cyanophenoxy)methyl]phenyl]prop-2-enoic (E)-3-[3-[(2-cyanophenoxy)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) 3.24 10.05 -57.39 0 4 -1 73 278.287 5 ↓

Analogs

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Popular Name: (E)-3-[2-[(3-ethylphenoxy)methyl]phenyl]prop-2-enoic (E)-3-[2-[(3-ethylphenoxy)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) 4.22 11.09 -49.32 0 3 -1 49 281.331 6 ↓

Analogs

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Popular Name: (E)-3-[4-[(3-ethylphenoxy)methyl]phenyl]prop-2-enoic (E)-3-[4-[(3-ethylphenoxy)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) 4.45 11.07 -49.97 0 3 -1 49 281.331 6 ↓

Analogs

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Popular Name: (E)-3-[3-[(3-ethylphenoxy)methyl]phenyl]prop-2-enoic (E)-3-[3-[(3-ethylphenoxy)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) 4.43 11.06 -50.89 0 3 -1 49 281.331 6 ↓

Analogs

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Popular Name: (E)-3-[2-[(2-ethylphenoxy)methyl]phenyl]prop-2-enoic (E)-3-[2-[(2-ethylphenoxy)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) 4.20 11.15 -49.75 0 3 -1 49 281.331 6 ↓

Analogs

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Popular Name: (E)-3-[4-[(2-ethylphenoxy)methyl]phenyl]prop-2-enoic (E)-3-[4-[(2-ethylphenoxy)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) 4.43 11.13 -49.81 0 3 -1 49 281.331 6 ↓

Analogs

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Popular Name: (E)-3-[3-[(2-ethylphenoxy)methyl]phenyl]prop-2-enoic (E)-3-[3-[(2-ethylphenoxy)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) 4.40 11.11 -50.66 0 3 -1 49 281.331 6 ↓

Analogs

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Popular Name: (E)-3-[2-[(3,4-difluorophenoxy)methyl]phenyl]prop-2-enoic (E)-3-[2-[(3,4-difluorophenoxy)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) 3.59 9.77 -46.6 0 3 -1 49 289.257 5 ↓

Analogs

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Popular Name: (E)-3-[4-[(3,4-difluorophenoxy)methyl]phenyl]prop-2-enoic (E)-3-[4-[(3,4-difluorophenoxy)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) 3.82 9.75 -51.78 0 3 -1 49 289.257 5 ↓

Analogs

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Popular Name: (E)-3-[3-[(3,4-difluorophenoxy)methyl]phenyl]prop-2-enoic (E)-3-[3-[(3,4-difluorophenoxy)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) 3.79 9.74 -52.11 0 3 -1 49 289.257 5 ↓

Analogs

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Popular Name: (E)-3-[2-[[4-(hydroxymethyl)phenoxy]methyl]phenyl]prop-2-enoic (E)-3-[2-[[4-(hydroxymethyl)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) 2.67 6.98 -51.74 1 4 -1 70 283.303 6 ↓

Analogs

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Popular Name: (E)-3-[4-[[4-(hydroxymethyl)phenoxy]methyl]phenyl]prop-2-enoic (E)-3-[4-[[4-(hydroxymethyl)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) 2.90 6.97 -52.13 1 4 -1 70 283.303 6 ↓

Analogs

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Popular Name: (E)-3-[3-[[4-(hydroxymethyl)phenoxy]methyl]phenyl]prop-2-enoic (E)-3-[3-[[4-(hydroxymethyl)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) 2.88 6.94 -52.68 1 4 -1 70 283.303 6 ↓

Analogs

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Popular Name: (1S)-1-[3-chloro-4-[(3-methoxyphenyl)methoxy]phenyl]-N-methyl-ethanamine (1S)-1-[3-chloro-4-[(3-methoxyph…

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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) 4.35 8.15 -46.6 2 3 1 35 306.813 6 ↓
Hi High (pH 8-9.5) 4.35 6.98 -6.07 1 3 0 30 305.805 6 ↓

Analogs

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Popular Name: (1R)-1-[3-chloro-4-[(3-methoxyphenyl)methoxy]phenyl]-N-methyl-ethanamine (1R)-1-[3-chloro-4-[(3-methoxyph…

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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) 4.35 8.15 -46.32 2 3 1 35 306.813 6 ↓
Hi High (pH 8-9.5) 4.35 6.99 -6.91 1 3 0 30 305.805 6 ↓

Analogs

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Popular Name: (1S)-1-[3-bromo-4-[(3-methoxyphenyl)methoxy]phenyl]-N-methyl-ethanamine (1S)-1-[3-bromo-4-[(3-methoxyphe…

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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) 4.48 8.27 -46.52 2 3 1 35 351.264 6 ↓
Hi High (pH 8-9.5) 4.48 7.1 -5.97 1 3 0 30 350.256 6 ↓

Analogs

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Popular Name: (1R)-1-[3-bromo-4-[(3-methoxyphenyl)methoxy]phenyl]-N-methyl-ethanamine (1R)-1-[3-bromo-4-[(3-methoxyphe…

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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) 4.48 8.27 -46.27 2 3 1 35 351.264 6 ↓
Hi High (pH 8-9.5) 4.48 7.1 -6.73 1 3 0 30 350.256 6 ↓

Analogs

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Popular Name: (1S)-1-[3-bromo-4-[(3-methoxyphenyl)methoxy]phenyl]ethanamine (1S)-1-[3-bromo-4-[(3-methoxyphe…

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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 6.5 -52.13 3 3 1 46 337.237 5 ↓
Hi High (pH 8-9.5) 2.22 6.17 -7.03 2 3 0 44 336.229 5 ↓

Analogs

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Popular Name: (1R)-1-[3-bromo-4-[(3-methoxyphenyl)methoxy]phenyl]ethanamine (1R)-1-[3-bromo-4-[(3-methoxyphe…

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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 6.5 -51.85 3 3 1 46 337.237 5 ↓
Hi High (pH 8-9.5) 2.22 6.2 -6.16 2 3 0 44 336.229 5 ↓

Analogs

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Popular Name: (1S)-1-(4-benzyloxy-3-chloro-phenyl)-N-methyl-ethanamine (1S)-1-(4-benzyloxy-3-chloro-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) 4.31 8.86 -44.92 2 2 1 26 276.787 5 ↓
Hi High (pH 8-9.5) 4.31 7.68 -4.43 1 2 0 21 275.779 5 ↓

Analogs

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Popular Name: (1R)-1-(4-benzyloxy-3-chloro-phenyl)-N-methyl-ethanamine (1R)-1-(4-benzyloxy-3-chloro-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) 4.31 8.86 -44.87 2 2 1 26 276.787 5 ↓
Hi High (pH 8-9.5) 4.31 7.69 -5.19 1 2 0 21 275.779 5 ↓

Analogs

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Popular Name: (1S)-1-(4-benzyloxy-3-chloro-phenyl)-N-ethyl-ethanamine (1S)-1-(4-benzyloxy-3-chloro-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) 4.69 9.71 -43.47 2 2 1 26 290.814 6 ↓

Analogs

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Popular Name: (1R)-1-(4-benzyloxy-3-chloro-phenyl)-N-ethyl-ethanamine (1R)-1-(4-benzyloxy-3-chloro-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) 4.69 9.7 -43.41 2 2 1 26 290.814 6 ↓

Analogs

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Popular Name: (1S)-1-(4-benzyloxy-3-bromo-phenyl)-N-methyl-ethanamine (1S)-1-(4-benzyloxy-3-bromo-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) 4.44 8.98 -44.8 2 2 1 26 321.238 5 ↓
Hi High (pH 8-9.5) 4.44 7.8 -4.28 1 2 0 21 320.23 5 ↓

Analogs

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Popular Name: (1R)-1-(4-benzyloxy-3-bromo-phenyl)-N-methyl-ethanamine (1R)-1-(4-benzyloxy-3-bromo-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) 4.44 8.98 -44.78 2 2 1 26 321.238 5 ↓
Hi High (pH 8-9.5) 4.44 7.8 -5.06 1 2 0 21 320.23 5 ↓

Analogs

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Popular Name: (1S)-1-(4-benzyloxy-3-bromo-phenyl)-N-ethyl-ethanamine (1S)-1-(4-benzyloxy-3-bromo-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) 4.82 9.82 -43.37 2 2 1 26 335.265 6 ↓

Analogs

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Popular Name: (1R)-1-(4-benzyloxy-3-bromo-phenyl)-N-ethyl-ethanamine (1R)-1-(4-benzyloxy-3-bromo-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) 4.82 9.81 -43.36 2 2 1 26 335.265 6 ↓

Analogs

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Popular Name: (1S)-1-[3-chloro-4-[(2-chlorophenyl)methoxy]phenyl]-N-methyl-ethanamine (1S)-1-[3-chloro-4-[(2-chlorophe…

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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 9.44 -43.1 2 2 1 26 311.232 5 ↓
Hi High (pH 8-9.5) 4.94 8.26 -3.46 1 2 0 21 310.224 5 ↓

Analogs

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Popular Name: (1R)-1-[3-chloro-4-[(2-chlorophenyl)methoxy]phenyl]-N-methyl-ethanamine (1R)-1-[3-chloro-4-[(2-chlorophe…

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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 9.44 -43.08 2 2 1 26 311.232 5 ↓
Hi High (pH 8-9.5) 4.94 8.27 -4.17 1 2 0 21 310.224 5 ↓

Analogs

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Popular Name: (1S)-1-[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]-N-methyl-ethanamine (1S)-1-[3-bromo-4-[(2-chlorophen…

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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) 5.07 9.56 -43.03 2 2 1 26 355.683 5 ↓
Hi High (pH 8-9.5) 5.07 8.38 -3.31 1 2 0 21 354.675 5 ↓

Analogs

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Popular Name: (1R)-1-[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]-N-methyl-ethanamine (1R)-1-[3-bromo-4-[(2-chlorophen…

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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) 5.07 9.56 -43 2 2 1 26 355.683 5 ↓
Hi High (pH 8-9.5) 5.07 8.38 -4.07 1 2 0 21 354.675 5 ↓

Analogs

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Popular Name: (1S)-1-[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]ethanamine (1S)-1-[3-bromo-4-[(2-chlorophen…

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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) 2.82 7.78 -48.64 3 2 1 37 341.656 4 ↓
Hi High (pH 8-9.5) 2.82 7.45 -4.38 2 2 0 35 340.648 4 ↓

Analogs

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Popular Name: (1R)-1-[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]ethanamine (1R)-1-[3-bromo-4-[(2-chlorophen…

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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) 2.82 7.78 -48.55 3 2 1 37 341.656 4 ↓
Hi High (pH 8-9.5) 2.82 7.45 -3.98 2 2 0 35 340.648 4 ↓

Analogs

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Popular Name: N-(1-methylpropylideneamino)-4-[(4-tert-butylphenoxy)methyl]benzamide N-(1-methylpropylideneamino)-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) 5.65 2.1 -13.68 1 4 0 50 352.478 7 ↓

Analogs

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Popular Name: (1R)-1-[3-chloro-4-[(1S)-1-phenylethoxy]phenyl]-N-methyl-ethanamine (1R)-1-[3-chloro-4-[(1S)-1-pheny…

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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) 4.68 9.5 -42.45 2 2 1 26 290.814 5 ↓
Hi High (pH 8-9.5) 4.68 8.32 -5.26 1 2 0 21 289.806 5 ↓

Analogs

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Popular Name: (1R)-1-[3-chloro-4-[(1R)-1-phenylethoxy]phenyl]-N-methyl-ethanamine (1R)-1-[3-chloro-4-[(1R)-1-pheny…

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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) 4.68 9.47 -42.42 2 2 1 26 290.814 5 ↓
Hi High (pH 8-9.5) 4.68 8.3 -5.26 1 2 0 21 289.806 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-[3-chloro-4-[(1S)-1-phenylethoxy]phenyl]-N-methyl-ethanamine (1S)-1-[3-chloro-4-[(1S)-1-pheny…

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Activity (Go SEA)

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) 4.68 9.5 -42.43 2 2 1 26 290.814 5 ↓
Hi High (pH 8-9.5) 4.68 8.33 -4.75 1 2 0 21 289.806 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-[3-chloro-4-[(1R)-1-phenylethoxy]phenyl]-N-methyl-ethanamine (1S)-1-[3-chloro-4-[(1R)-1-pheny…

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Activity (Go SEA)

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) 4.68 9.48 -42.43 2 2 1 26 290.814 5 ↓
Hi High (pH 8-9.5) 4.68 8.31 -4.76 1 2 0 21 289.806 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-[3-chloro-4-[(1S)-1-phenylethoxy]phenyl]-N-ethyl-ethanamine (1S)-1-[3-chloro-4-[(1S)-1-pheny…

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Activity (Go SEA)

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 10.34 -43.58 2 2 1 26 304.841 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[3-chloro-4-[(1S)-1-phenylethoxy]phenyl]-N-ethyl-ethanamine (1R)-1-[3-chloro-4-[(1S)-1-pheny…

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Activity (Go SEA)

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 10.34 -43.64 2 2 1 26 304.841 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-[3-chloro-4-[(1R)-1-phenylethoxy]phenyl]-N-ethyl-ethanamine (1S)-1-[3-chloro-4-[(1R)-1-pheny…

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Activity (Go SEA)

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 10.32 -43.7 2 2 1 26 304.841 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[3-chloro-4-[(1R)-1-phenylethoxy]phenyl]-N-ethyl-ethanamine (1R)-1-[3-chloro-4-[(1R)-1-pheny…

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Activity (Go SEA)

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 10.32 -43.54 2 2 1 26 304.841 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[3-chloro-4-[(1S)-1-phenylethoxy]phenyl]ethanamine (1R)-1-[3-chloro-4-[(1S)-1-pheny…

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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 7.72 -47.82 3 2 1 37 276.787 4 ↓
Hi High (pH 8-9.5) 2.42 7.42 -5.41 2 2 0 35 275.779 4 ↓

Parameters Provided:

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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 = 1146 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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