UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

501370
501370

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Popular Name: 2-amino-1-(m-tolyl)propan-1-ol 2-amino-1-(m-tolyl)propan-1-ol

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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) 0.12 1.77 -24.5 0 4 1 46 287.364 4 ↓

Analogs

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Popular Name: (1S)-1-(3-chloro-4-phenylsulfanyl-phenyl)-N-methyl-ethanamine (1S)-1-(3-chloro-4-phenylsulfany…

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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) 4.63 9.59 -42.89 2 1 1 17 278.828 4 ↓
Hi High (pH 8-9.5) 4.63 8.42 -3.31 1 1 0 12 277.82 4 ↓

Analogs

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Popular Name: (1R)-1-(3-chloro-4-phenylsulfanyl-phenyl)-N-methyl-ethanamine (1R)-1-(3-chloro-4-phenylsulfany…

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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) 4.63 9.59 -42.94 2 1 1 17 278.828 4 ↓
Hi High (pH 8-9.5) 4.63 8.42 -4.07 1 1 0 12 277.82 4 ↓

Analogs

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Popular Name: (1S)-1-(3-bromo-4-phenylsulfanyl-phenyl)ethanamine (1S)-1-(3-bromo-4-phenylsulfanyl…

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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 7.93 -48.55 3 1 1 28 309.252 3 ↓
Hi High (pH 8-9.5) 2.51 7.62 -3.65 2 1 0 26 308.244 3 ↓

Analogs

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Popular Name: (1R)-1-(3-bromo-4-phenylsulfanyl-phenyl)ethanamine (1R)-1-(3-bromo-4-phenylsulfanyl…

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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 7.92 -48.57 3 1 1 28 309.252 3 ↓
Hi High (pH 8-9.5) 2.51 7.59 -4.32 2 1 0 26 308.244 3 ↓

Analogs

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Popular Name: (1S)-1-[3-chloro-4-(2-fluorophenyl)sulfanyl-phenyl]ethanamine (1S)-1-[3-chloro-4-(2-fluorophen…

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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 7.84 -50.52 3 1 1 28 282.791 3 ↓
Hi High (pH 8-9.5) 2.49 7.51 -6.08 2 1 0 26 281.783 3 ↓

Analogs

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Popular Name: (1R)-1-[3-chloro-4-(2-fluorophenyl)sulfanyl-phenyl]ethanamine (1R)-1-[3-chloro-4-(2-fluorophen…

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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 7.83 -49.93 3 1 1 28 282.791 3 ↓
Hi High (pH 8-9.5) 2.49 7.51 -6.64 2 1 0 26 281.783 3 ↓

Analogs

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Popular Name: (1S)-1-[3-bromo-4-(2-fluorophenyl)sulfanyl-phenyl]ethanamine (1S)-1-[3-bromo-4-(2-fluoropheny…

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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) 2.62 7.95 -50.48 3 1 1 28 327.242 3 ↓
Hi High (pH 8-9.5) 2.62 7.62 -6.42 2 1 0 26 326.234 3 ↓

Analogs

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Popular Name: (1R)-1-[3-bromo-4-(2-fluorophenyl)sulfanyl-phenyl]ethanamine (1R)-1-[3-bromo-4-(2-fluoropheny…

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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) 2.62 7.94 -49.89 3 1 1 28 327.242 3 ↓
Hi High (pH 8-9.5) 2.62 7.61 -5.91 2 1 0 26 326.234 3 ↓

Analogs

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Popular Name: (1S)-1-[3-chloro-4-(3-methoxyphenyl)sulfanyl-phenyl]-N-methyl-ethanamine (1S)-1-[3-chloro-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) 4.66 8.89 -44.26 2 2 1 26 308.854 5 ↓
Hi High (pH 8-9.5) 4.66 7.72 -4.76 1 2 0 21 307.846 5 ↓

Analogs

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Popular Name: (1R)-1-[3-chloro-4-(3-methoxyphenyl)sulfanyl-phenyl]-N-methyl-ethanamine (1R)-1-[3-chloro-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) 4.66 8.9 -43.76 2 2 1 26 308.854 5 ↓
Hi High (pH 8-9.5) 4.66 7.72 -5.63 1 2 0 21 307.846 5 ↓

Analogs

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Popular Name: (1S)-1-[3-chloro-4-(3-methoxyphenyl)sulfanyl-phenyl]ethanamine (1S)-1-[3-chloro-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) 2.41 7.13 -49.97 3 2 1 37 294.827 4 ↓
Hi High (pH 8-9.5) 2.41 6.8 -5.8 2 2 0 35 293.819 4 ↓

Analogs

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Popular Name: (1R)-1-[3-chloro-4-(3-methoxyphenyl)sulfanyl-phenyl]ethanamine (1R)-1-[3-chloro-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) 2.41 7.12 -49.48 3 2 1 37 294.827 4 ↓
Hi High (pH 8-9.5) 2.41 6.82 -5.11 2 2 0 35 293.819 4 ↓

Analogs

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

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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) 2.54 7.23 -49.91 3 2 1 37 339.278 4 ↓
Hi High (pH 8-9.5) 2.54 6.9 -5.7 2 2 0 35 338.27 4 ↓

Analogs

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

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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) 2.54 7.22 -49.41 3 2 1 37 339.278 4 ↓
Hi High (pH 8-9.5) 2.54 6.92 -5.04 2 2 0 35 338.27 4 ↓

Analogs

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Popular Name: (1S)-1-[3-chloro-4-(4-fluorophenyl)sulfanyl-phenyl]ethanamine (1S)-1-[3-chloro-4-(4-fluorophen…

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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) 2.54 7.9 -48.55 3 1 1 28 282.791 3 ↓
Hi High (pH 8-9.5) 2.54 7.57 -3.67 2 1 0 26 281.783 3 ↓

Analogs

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Popular Name: (1R)-1-[3-chloro-4-(4-fluorophenyl)sulfanyl-phenyl]ethanamine (1R)-1-[3-chloro-4-(4-fluorophen…

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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) 2.54 7.89 -48.6 3 1 1 28 282.791 3 ↓
Hi High (pH 8-9.5) 2.54 7.59 -3.08 2 1 0 26 281.783 3 ↓

Analogs

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Popular Name: (1S)-1-[3-bromo-4-(4-fluorophenyl)sulfanyl-phenyl]ethanamine (1S)-1-[3-bromo-4-(4-fluoropheny…

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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 -48.59 3 1 1 28 327.242 3 ↓
Hi High (pH 8-9.5) 2.67 7.66 -3.66 2 1 0 26 326.234 3 ↓

Analogs

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Popular Name: (1R)-1-[3-bromo-4-(4-fluorophenyl)sulfanyl-phenyl]ethanamine (1R)-1-[3-bromo-4-(4-fluoropheny…

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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 7.99 -48.61 3 1 1 28 327.242 3 ↓
Hi High (pH 8-9.5) 2.67 7.69 -2.99 2 1 0 26 326.234 3 ↓

Analogs

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Popular Name: (1S)-1-[3-chloro-4-(4-methoxyphenyl)sulfanyl-phenyl]-N-methyl-ethanamine (1S)-1-[3-chloro-4-(4-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) 4.68 8.88 -43.39 2 2 1 26 308.854 5 ↓
Hi High (pH 8-9.5) 4.68 7.71 -3.76 1 2 0 21 307.846 5 ↓

Analogs

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Popular Name: (1R)-1-[3-chloro-4-(4-methoxyphenyl)sulfanyl-phenyl]-N-methyl-ethanamine (1R)-1-[3-chloro-4-(4-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) 4.68 8.9 -43.6 2 2 1 26 308.854 5 ↓
Hi High (pH 8-9.5) 4.68 7.72 -4.47 1 2 0 21 307.846 5 ↓

Analogs

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Popular Name: (1S)-1-[3-chloro-4-(4-methoxyphenyl)sulfanyl-phenyl]ethanamine (1S)-1-[3-chloro-4-(4-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) 2.43 7.12 -49.06 3 2 1 37 294.827 4 ↓
Hi High (pH 8-9.5) 2.43 6.79 -4.83 2 2 0 35 293.819 4 ↓

Analogs

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Popular Name: (1R)-1-[3-chloro-4-(4-methoxyphenyl)sulfanyl-phenyl]ethanamine (1R)-1-[3-chloro-4-(4-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) 2.43 7.12 -49.3 3 2 1 37 294.827 4 ↓
Hi High (pH 8-9.5) 2.43 6.82 -4.2 2 2 0 35 293.819 4 ↓

Analogs

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

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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) 2.56 7.22 -49.03 3 2 1 37 339.278 4 ↓
Hi High (pH 8-9.5) 2.56 6.89 -4.8 2 2 0 35 338.27 4 ↓

Analogs

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

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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) 2.56 7.21 -49.25 3 2 1 37 339.278 4 ↓
Hi High (pH 8-9.5) 2.56 6.91 -4.13 2 2 0 35 338.27 4 ↓

Analogs

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Popular Name: N-[4-[4-[(1S)-1-aminoethyl]-2-chloro-phenyl]sulfanylphenyl]acetamide N-[4-[4-[(1S)-1-aminoethyl]-2-ch…

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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) 1.59 6.74 -52.7 4 3 1 57 321.853 4 ↓
Hi High (pH 8-9.5) 1.59 6.41 -9.89 3 3 0 55 320.845 4 ↓

Analogs

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Popular Name: N-[4-[4-[(1R)-1-aminoethyl]-2-chloro-phenyl]sulfanylphenyl]acetamide N-[4-[4-[(1R)-1-aminoethyl]-2-ch…

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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) 1.59 6.73 -51.73 4 3 1 57 321.853 4 ↓
Hi High (pH 8-9.5) 1.59 6.44 -9.54 3 3 0 55 320.845 4 ↓

Analogs

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Popular Name: N-[4-[4-[(1S)-1-aminoethyl]-2-bromo-phenyl]sulfanylphenyl]acetamide N-[4-[4-[(1S)-1-aminoethyl]-2-br…

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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) 1.73 6.84 -54.77 4 3 1 57 366.304 4 ↓
Hi High (pH 8-9.5) 1.73 6.5 -10.4 3 3 0 55 365.296 4 ↓

Analogs

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Popular Name: N-[4-[4-[(1R)-1-aminoethyl]-2-bromo-phenyl]sulfanylphenyl]acetamide N-[4-[4-[(1R)-1-aminoethyl]-2-br…

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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) 1.73 6.83 -55.61 4 3 1 57 366.304 4 ↓
Hi High (pH 8-9.5) 1.73 6.53 -9.63 3 3 0 55 365.296 4 ↓

Analogs

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Popular Name: (1S)-1-[3-chloro-4-(3,4-difluorophenyl)sulfanyl-phenyl]ethanamine (1S)-1-[3-chloro-4-(3,4-difluoro…

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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) 2.63 7.95 -50.15 3 1 1 28 300.781 3 ↓
Hi High (pH 8-9.5) 2.63 7.62 -4.6 2 1 0 26 299.773 3 ↓

Analogs

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Popular Name: (1R)-1-[3-chloro-4-(3,4-difluorophenyl)sulfanyl-phenyl]ethanamine (1R)-1-[3-chloro-4-(3,4-difluoro…

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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) 2.63 7.94 -49.55 3 1 1 28 300.781 3 ↓
Hi High (pH 8-9.5) 2.63 7.65 -4.02 2 1 0 26 299.773 3 ↓

Analogs

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Popular Name: (1S)-1-[3-bromo-4-(3,4-difluorophenyl)sulfanyl-phenyl]ethanamine (1S)-1-[3-bromo-4-(3,4-difluorop…

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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) 2.76 8.05 -50.19 3 1 1 28 345.232 3 ↓
Hi High (pH 8-9.5) 2.76 7.71 -4.29 2 1 0 26 344.224 3 ↓

Analogs

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Popular Name: (1R)-1-[3-bromo-4-(3,4-difluorophenyl)sulfanyl-phenyl]ethanamine (1R)-1-[3-bromo-4-(3,4-difluorop…

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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) 2.76 8.04 -49.59 3 1 1 28 345.232 3 ↓
Hi High (pH 8-9.5) 2.76 7.72 -4.66 2 1 0 26 344.224 3 ↓

Analogs

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Popular Name: (1S)-1-[3-chloro-4-(2,4-difluorophenyl)sulfanyl-phenyl]ethanamine (1S)-1-[3-chloro-4-(2,4-difluoro…

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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) 2.63 7.91 -49.63 3 1 1 28 300.781 3 ↓
Hi High (pH 8-9.5) 2.63 7.58 -4.74 2 1 0 26 299.773 3 ↓

Analogs

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Popular Name: (1R)-1-[3-chloro-4-(2,4-difluorophenyl)sulfanyl-phenyl]ethanamine (1R)-1-[3-chloro-4-(2,4-difluoro…

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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) 2.63 7.9 -49.01 3 1 1 28 300.781 3 ↓
Hi High (pH 8-9.5) 2.63 7.6 -4.12 2 1 0 26 299.773 3 ↓

Analogs

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Popular Name: (1S)-1-[3-bromo-4-(2,4-difluorophenyl)sulfanyl-phenyl]ethanamine (1S)-1-[3-bromo-4-(2,4-difluorop…

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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) 2.76 8.02 -49.59 3 1 1 28 345.232 3 ↓
Hi High (pH 8-9.5) 2.76 7.68 -4.7 2 1 0 26 344.224 3 ↓

Analogs

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Popular Name: (1R)-1-[3-bromo-4-(2,4-difluorophenyl)sulfanyl-phenyl]ethanamine (1R)-1-[3-bromo-4-(2,4-difluorop…

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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) 2.76 8.01 -48.96 3 1 1 28 345.232 3 ↓
Hi High (pH 8-9.5) 2.76 7.71 -4.06 2 1 0 26 344.224 3 ↓

Analogs

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Popular Name: (1S)-1-[3-chloro-4-(4-nitrophenyl)sulfanyl-phenyl]-N-methyl-ethanamine (1S)-1-[3-chloro-4-(4-nitropheny…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.59 10.31 -46.54 2 4 1 62 323.825 5 ↓
Hi High (pH 8-9.5) 4.59 9.14 -5.08 1 4 0 58 322.817 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[3-chloro-4-(4-nitrophenyl)sulfanyl-phenyl]-N-methyl-ethanamine (1R)-1-[3-chloro-4-(4-nitropheny…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.59 10.31 -46.56 2 4 1 62 323.825 5 ↓
Hi High (pH 8-9.5) 4.59 9.14 -5.51 1 4 0 58 322.817 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-[3-chloro-4-(4-nitrophenyl)sulfanyl-phenyl]ethanamine (1S)-1-[3-chloro-4-(4-nitropheny…

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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 8.55 -52.16 3 4 1 73 309.798 4 ↓
Hi High (pH 8-9.5) 2.33 8.22 -5.84 2 4 0 72 308.79 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[3-chloro-4-(4-nitrophenyl)sulfanyl-phenyl]ethanamine (1R)-1-[3-chloro-4-(4-nitropheny…

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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 8.54 -52.14 3 4 1 73 309.798 4 ↓
Hi High (pH 8-9.5) 2.33 8.24 -5.26 2 4 0 72 308.79 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-[3-bromo-4-(4-nitrophenyl)sulfanyl-phenyl]-N-methyl-ethanamine (1S)-1-[3-bromo-4-(4-nitrophenyl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.72 10.4 -46.59 2 4 1 62 368.276 5 ↓
Hi High (pH 8-9.5) 4.72 9.23 -5.04 1 4 0 58 367.268 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[3-bromo-4-(4-nitrophenyl)sulfanyl-phenyl]-N-methyl-ethanamine (1R)-1-[3-bromo-4-(4-nitrophenyl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.72 10.41 -46.52 2 4 1 62 368.276 5 ↓
Hi High (pH 8-9.5) 4.72 9.24 -5.48 1 4 0 58 367.268 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-[3-bromo-4-(4-nitrophenyl)sulfanyl-phenyl]ethanamine (1S)-1-[3-bromo-4-(4-nitrophenyl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.47 8.64 -52.15 3 4 1 73 354.249 4 ↓
Hi High (pH 8-9.5) 2.47 8.31 -5.82 2 4 0 72 353.241 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[3-bromo-4-(4-nitrophenyl)sulfanyl-phenyl]ethanamine (1R)-1-[3-bromo-4-(4-nitrophenyl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.47 8.63 -52.24 3 4 1 73 354.249 4 ↓
Hi High (pH 8-9.5) 2.47 8.34 -5.24 2 4 0 72 353.241 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-[3-chloro-4-(2-nitrophenyl)sulfanyl-phenyl]-N-methyl-ethanamine (1S)-1-[3-chloro-4-(2-nitropheny…

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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) 4.54 10.14 -53.52 2 4 1 62 323.825 5 ↓
Hi High (pH 8-9.5) 4.54 8.96 -8.41 1 4 0 58 322.817 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[3-chloro-4-(2-nitrophenyl)sulfanyl-phenyl]-N-methyl-ethanamine (1R)-1-[3-chloro-4-(2-nitropheny…

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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) 4.54 10.13 -55.22 2 4 1 62 323.825 5 ↓
Hi High (pH 8-9.5) 4.54 8.96 -8.84 1 4 0 58 322.817 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-[3-chloro-4-(2-nitrophenyl)sulfanyl-phenyl]ethanamine (1S)-1-[3-chloro-4-(2-nitropheny…

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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 8.37 -59.33 3 4 1 73 309.798 4 ↓
Hi High (pH 8-9.5) 2.29 8.06 -8.76 2 4 0 72 308.79 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[3-chloro-4-(2-nitrophenyl)sulfanyl-phenyl]ethanamine (1R)-1-[3-chloro-4-(2-nitropheny…

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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 8.36 -61.17 3 4 1 73 309.798 4 ↓
Hi High (pH 8-9.5) 2.29 8.03 -9.22 2 4 0 72 308.79 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-[3-bromo-4-(2-nitrophenyl)sulfanyl-phenyl]-N-methyl-ethanamine (1S)-1-[3-bromo-4-(2-nitrophenyl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.67 10.22 -55.2 2 4 1 62 368.276 5 ↓
Hi High (pH 8-9.5) 4.67 9.05 -8.48 1 4 0 58 367.268 5 ↓

Parameters Provided:

ring.id = 3004
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 = 3004 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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