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Popular Name: (1R)-1-[3-chloro-4-[4-[(1R)-1-methylpropyl]piperazin-1-yl]phenyl]ethanamine (1R)-1-[3-chloro-4-[4-[(1R)-1-me…

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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) 1.61 8.4 -84.39 4 3 2 35 297.874 4 ↓
Mid Mid (pH 6-8) 1.61 6.53 -44.49 3 3 1 34 296.866 4 ↓

Analogs

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Popular Name: (1R)-1-[3-chloro-4-[4-[(1S)-1-methylpropyl]piperazin-1-yl]phenyl]ethanamine (1R)-1-[3-chloro-4-[4-[(1S)-1-me…

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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) 1.61 8.4 -84.3 4 3 2 35 297.874 4 ↓
Mid Mid (pH 6-8) 1.61 6.56 -44.43 3 3 1 34 296.866 4 ↓

Analogs

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Popular Name: (1S)-1-[3-chloro-4-[4-[(1R)-1-methylpropyl]piperazin-1-yl]phenyl]ethanamine (1S)-1-[3-chloro-4-[4-[(1R)-1-me…

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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) 1.61 8.4 -84.27 4 3 2 35 297.874 4 ↓
Mid Mid (pH 6-8) 1.61 6.53 -44.54 3 3 1 34 296.866 4 ↓

Analogs

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Popular Name: (1S)-1-[3-chloro-4-[4-[(1S)-1-methylpropyl]piperazin-1-yl]phenyl]ethanamine (1S)-1-[3-chloro-4-[4-[(1S)-1-me…

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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) 1.61 8.4 -84.39 4 3 2 35 297.874 4 ↓
Mid Mid (pH 6-8) 1.61 6.56 -44.51 3 3 1 34 296.866 4 ↓

Analogs

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Popular Name: (1R)-1-[3-chloro-4-[4-[(1R)-1-methylpropyl]piperazin-1-yl]phenyl]-N-methyl-ethanamine (1R)-1-[3-chloro-4-[4-[(1R)-1-me…

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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) 3.86 10.1 -78.17 3 3 2 24 311.901 5 ↓
Mid Mid (pH 6-8) 3.86 8.26 -38.87 2 3 1 23 310.893 5 ↓

Analogs

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Popular Name: (1R)-1-[3-chloro-4-[4-[(1S)-1-methylpropyl]piperazin-1-yl]phenyl]-N-methyl-ethanamine (1R)-1-[3-chloro-4-[4-[(1S)-1-me…

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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) 3.86 10.13 -78.24 3 3 2 24 311.901 5 ↓
Mid Mid (pH 6-8) 3.86 8.31 -38.8 2 3 1 23 310.893 5 ↓

Analogs

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Popular Name: (1S)-1-[3-chloro-4-[4-[(1R)-1-methylpropyl]piperazin-1-yl]phenyl]-N-methyl-ethanamine (1S)-1-[3-chloro-4-[4-[(1R)-1-me…

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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) 3.86 10.18 -79.51 3 3 2 24 311.901 5 ↓
Mid Mid (pH 6-8) 3.86 8.3 -39.12 2 3 1 23 310.893 5 ↓

Analogs

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Popular Name: (1S)-1-[3-chloro-4-[4-[(1S)-1-methylpropyl]piperazin-1-yl]phenyl]-N-methyl-ethanamine (1S)-1-[3-chloro-4-[4-[(1S)-1-me…

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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) 3.86 10.17 -79.62 3 3 2 24 311.901 5 ↓
Mid Mid (pH 6-8) 3.86 8.33 -39.05 2 3 1 23 310.893 5 ↓

Analogs

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Popular Name: (1R)-1-[3-bromo-4-[4-[(1R)-1-methylpropyl]piperazin-1-yl]phenyl]ethanamine (1R)-1-[3-bromo-4-[4-[(1R)-1-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) 1.74 8.59 -84.36 4 3 2 35 342.325 4 ↓
Mid Mid (pH 6-8) 1.74 6.71 -44.27 3 3 1 34 341.317 4 ↓

Analogs

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Popular Name: (1R)-1-[3-bromo-4-[4-[(1S)-1-methylpropyl]piperazin-1-yl]phenyl]ethanamine (1R)-1-[3-bromo-4-[4-[(1S)-1-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) 1.74 8.59 -84.31 4 3 2 35 342.325 4 ↓
Mid Mid (pH 6-8) 1.74 6.74 -44.26 3 3 1 34 341.317 4 ↓

Analogs

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Popular Name: (1S)-1-[3-bromo-4-[4-[(1R)-1-methylpropyl]piperazin-1-yl]phenyl]ethanamine (1S)-1-[3-bromo-4-[4-[(1R)-1-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) 1.74 8.59 -84.26 4 3 2 35 342.325 4 ↓
Mid Mid (pH 6-8) 1.74 6.71 -44.27 3 3 1 34 341.317 4 ↓

Analogs

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Popular Name: (1S)-1-[3-bromo-4-[4-[(1S)-1-methylpropyl]piperazin-1-yl]phenyl]ethanamine (1S)-1-[3-bromo-4-[4-[(1S)-1-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) 1.74 8.59 -84.37 4 3 2 35 342.325 4 ↓
Mid Mid (pH 6-8) 1.74 6.74 -44.25 3 3 1 34 341.317 4 ↓

Analogs

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Popular Name: (1R)-1-[3-bromo-4-[4-[(1R)-1-methylpropyl]piperazin-1-yl]phenyl]-N-methyl-ethanamine (1R)-1-[3-bromo-4-[4-[(1R)-1-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) 4.00 10.2 -78.03 3 3 2 24 356.352 5 ↓
Mid Mid (pH 6-8) 4.00 8.35 -38.73 2 3 1 23 355.344 5 ↓

Analogs

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Popular Name: (1R)-1-[3-bromo-4-[4-[(1S)-1-methylpropyl]piperazin-1-yl]phenyl]-N-methyl-ethanamine (1R)-1-[3-bromo-4-[4-[(1S)-1-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) 4.00 10.22 -78.06 3 3 2 24 356.352 5 ↓
Mid Mid (pH 6-8) 4.00 8.4 -38.7 2 3 1 23 355.344 5 ↓

Analogs

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Popular Name: (1S)-1-[3-bromo-4-[4-[(1R)-1-methylpropyl]piperazin-1-yl]phenyl]-N-methyl-ethanamine (1S)-1-[3-bromo-4-[4-[(1R)-1-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) 4.00 10.36 -79.54 3 3 2 24 356.352 5 ↓
Mid Mid (pH 6-8) 4.00 8.5 -38.88 2 3 1 23 355.344 5 ↓

Analogs

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Popular Name: (1S)-1-[3-bromo-4-[4-[(1S)-1-methylpropyl]piperazin-1-yl]phenyl]-N-methyl-ethanamine (1S)-1-[3-bromo-4-[4-[(1S)-1-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) 4.00 10.36 -79.66 3 3 2 24 356.352 5 ↓
Mid Mid (pH 6-8) 4.00 8.52 -38.86 2 3 1 23 355.344 5 ↓

Analogs

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Popular Name: (1R)-1-[3-chloro-4-(4-isobutylpiperazin-1-yl)phenyl]ethanamine (1R)-1-[3-chloro-4-(4-isobutylpi…

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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) 1.52 8.75 -90.02 4 3 2 35 297.874 4 ↓
Mid Mid (pH 6-8) 1.52 6.82 -46.54 3 3 1 34 296.866 4 ↓

Analogs

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Popular Name: (1S)-1-[3-chloro-4-(4-isobutylpiperazin-1-yl)phenyl]ethanamine (1S)-1-[3-chloro-4-(4-isobutylpi…

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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) 1.52 8.76 -90 4 3 2 35 297.874 4 ↓
Mid Mid (pH 6-8) 1.52 6.83 -46.57 3 3 1 34 296.866 4 ↓

Analogs

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Popular Name: (1R)-1-[3-chloro-4-(4-isobutylpiperazin-1-yl)phenyl]-N-methyl-ethanamine (1R)-1-[3-chloro-4-(4-isobutylpi…

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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) 3.78 10.48 -80.91 3 3 2 24 311.901 5 ↓
Mid Mid (pH 6-8) 3.78 8.58 -40.8 2 3 1 23 310.893 5 ↓

Analogs

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Popular Name: (1S)-1-[3-chloro-4-(4-isobutylpiperazin-1-yl)phenyl]-N-methyl-ethanamine (1S)-1-[3-chloro-4-(4-isobutylpi…

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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) 3.78 10.52 -85 3 3 2 24 311.901 5 ↓
Mid Mid (pH 6-8) 3.78 8.6 -41.02 2 3 1 23 310.893 5 ↓

Analogs

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Popular Name: (1R)-1-[3-bromo-4-(4-isobutylpiperazin-1-yl)phenyl]ethanamine (1R)-1-[3-bromo-4-(4-isobutylpip…

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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) 1.66 8.93 -90.18 4 3 2 35 342.325 4 ↓
Mid Mid (pH 6-8) 1.66 7.01 -46.45 3 3 1 34 341.317 4 ↓

Analogs

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Popular Name: (1S)-1-[3-bromo-4-(4-isobutylpiperazin-1-yl)phenyl]ethanamine (1S)-1-[3-bromo-4-(4-isobutylpip…

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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) 1.66 8.94 -90.1 4 3 2 35 342.325 4 ↓
Mid Mid (pH 6-8) 1.66 7.02 -46.43 3 3 1 34 341.317 4 ↓

Analogs

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Popular Name: (1R)-1-[3-bromo-4-(4-isobutylpiperazin-1-yl)phenyl]-N-methyl-ethanamine (1R)-1-[3-bromo-4-(4-isobutylpip…

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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) 3.91 10.56 -80.94 3 3 2 24 356.352 5 ↓
Mid Mid (pH 6-8) 3.91 8.66 -40.66 2 3 1 23 355.344 5 ↓

Analogs

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Popular Name: (1S)-1-[3-bromo-4-(4-isobutylpiperazin-1-yl)phenyl]-N-methyl-ethanamine (1S)-1-[3-bromo-4-(4-isobutylpip…

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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) 3.91 10.7 -85.12 3 3 2 24 356.352 5 ↓
Mid Mid (pH 6-8) 3.91 8.79 -40.9 2 3 1 23 355.344 5 ↓

Analogs

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Popular Name: (1S)-1-[3-chloro-4-[4-(2-dimethylaminoethyl)piperazin-1-yl]phenyl]ethanamine (1S)-1-[3-chloro-4-[4-(2-dimethy…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.43 6.37 -88.63 4 4 2 39 312.889 5 ↓
Hi High (pH 8-9.5) 0.43 3.9 -47.35 3 4 1 37 311.881 5 ↓

Analogs

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Popular Name: (1R)-1-[3-chloro-4-[4-(2-dimethylaminoethyl)piperazin-1-yl]phenyl]ethanamine (1R)-1-[3-chloro-4-[4-(2-dimethy…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.43 6.36 -88.22 4 4 2 39 312.889 5 ↓
Hi High (pH 8-9.5) 0.43 3.89 -47.31 3 4 1 37 311.881 5 ↓

Analogs

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Popular Name: (1S)-1-[3-bromo-4-[4-(2-dimethylaminoethyl)piperazin-1-yl]phenyl]ethanamine (1S)-1-[3-bromo-4-[4-(2-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) 0.56 6.57 -88.52 4 4 2 39 357.34 5 ↓
Hi High (pH 8-9.5) 0.56 4.09 -47.26 3 4 1 37 356.332 5 ↓

Analogs

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Popular Name: (1R)-1-[3-bromo-4-[4-(2-dimethylaminoethyl)piperazin-1-yl]phenyl]ethanamine (1R)-1-[3-bromo-4-[4-(2-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) 0.56 6.56 -88.14 4 4 2 39 357.34 5 ↓
Hi High (pH 8-9.5) 0.56 4.09 -47.19 3 4 1 37 356.332 5 ↓

Analogs

8699823
8699823

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Popular Name: isopropyl isopropyl

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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) 1.78 4.33 -47.39 3 5 1 58 264.349 4 ↓
Hi High (pH 8-9.5) 1.78 3.03 -7.55 2 5 0 54 263.341 4 ↓

Analogs

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Popular Name: 2-[4-(4-methyl-3-nitro-phenyl)piperazin-1-yl]acetic 2-[4-(4-methyl-3-nitro-phenyl)pi…

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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) 0.60 8.71 -41.37 1 7 0 94 279.296 4 ↓

Analogs

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Popular Name: 3-[4-(4-methyl-3-nitro-phenyl)piperazin-1-yl]propanoic 3-[4-(4-methyl-3-nitro-phenyl)pi…

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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) 1.78 9.35 -55.34 1 7 0 94 293.323 5 ↓
Mid Mid (pH 6-8) 1.78 7.14 -48.23 0 7 -1 92 292.315 5 ↓

Analogs

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Popular Name: (2S)-2-[4-(4-methyl-3-nitro-phenyl)piperazin-1-yl]propanoic (2S)-2-[4-(4-methyl-3-nitro-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) 0.39 9.23 -36.43 1 7 0 94 293.323 4 ↓

Analogs

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Popular Name: (2R)-2-[4-(4-methyl-3-nitro-phenyl)piperazin-1-yl]propanoic (2R)-2-[4-(4-methyl-3-nitro-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) 0.39 9.29 -41.94 1 7 0 94 293.323 4 ↓

Analogs

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Popular Name: (3R)-3-methyl-1-(4-methyl-3-nitro-phenyl)piperazine (3R)-3-methyl-1-(4-methyl-3-nitr…

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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) 2.35 6.47 -48.47 2 5 1 66 236.295 2 ↓
Hi High (pH 8-9.5) 2.35 5.22 -7.34 1 5 0 61 235.287 2 ↓

Analogs

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Popular Name: (3S)-3-methyl-1-(4-methyl-3-nitro-phenyl)piperazine (3S)-3-methyl-1-(4-methyl-3-nitr…

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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) 2.35 6.49 -47.73 2 5 1 66 236.295 2 ↓
Hi High (pH 8-9.5) 2.35 5.25 -7.01 1 5 0 61 235.287 2 ↓

Analogs

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Popular Name: (3S,5R)-3,5-dimethyl-1-(4-methyl-3-nitro-phenyl)piperazine (3S,5R)-3,5-dimethyl-1-(4-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) 2.68 7.16 -45.3 2 5 1 66 250.322 2 ↓
Hi High (pH 8-9.5) 2.68 5.97 -6.84 1 5 0 61 249.314 2 ↓

Analogs

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Popular Name: (3R,5R)-3,5-dimethyl-1-(4-methyl-3-nitro-phenyl)piperazine (3R,5R)-3,5-dimethyl-1-(4-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) 2.68 7.24 -47.27 2 5 1 66 250.322 2 ↓
Hi High (pH 8-9.5) 2.68 6.07 -6.92 1 5 0 61 249.314 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,5S)-3,5-dimethyl-1-(4-methyl-3-nitro-phenyl)piperazine (3S,5S)-3,5-dimethyl-1-(4-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) 2.68 7.22 -46.84 2 5 1 66 250.322 2 ↓
Hi High (pH 8-9.5) 2.68 6.07 -6.63 1 5 0 61 249.314 2 ↓

Analogs

8412996
8412996

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Popular Name: 5-(4-ethylpiperazin-1-yl)-2-methyl-aniline 5-(4-ethylpiperazin-1-yl)-2-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) 2.17 6.04 -35.78 3 3 1 34 220.34 2 ↓
Hi High (pH 8-9.5) 2.17 3.83 -3.65 2 3 0 32 219.332 2 ↓

Analogs

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Popular Name: 1-[4-(3-amino-4-methyl-phenyl)piperazin-1-yl]ethanone 1-[4-(3-amino-4-methyl-phenyl)pi…

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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) 1.15 4.34 -9.79 2 4 0 50 233.315 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-(3-amino-4-methyl-phenyl)piperazin-1-yl]ethanol 2-[4-(3-amino-4-methyl-phenyl)pi…

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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) 1.16 0.5 -5.84 3 4 0 53 235.331 3 ↓
Mid Mid (pH 6-8) 1.16 2.79 -35.47 4 4 1 54 236.339 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-methyl-1-(4-methyl-3-nitro-phenyl)piperazine (2S)-2-methyl-1-(4-methyl-3-nitr…

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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) 2.00 6.49 -46.79 2 5 1 66 236.295 2 ↓
Hi High (pH 8-9.5) 2.00 5.2 -6.41 1 5 0 61 235.287 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-methyl-1-(4-methyl-3-nitro-phenyl)piperazine (2R)-2-methyl-1-(4-methyl-3-nitr…

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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) 2.00 6.46 -46.63 2 5 1 66 236.295 2 ↓
Hi High (pH 8-9.5) 2.00 5.15 -6.63 1 5 0 61 235.287 2 ↓

Analogs

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Popular Name: 5-(4-isopropylpiperazin-1-yl)-2-methyl-aniline 5-(4-isopropylpiperazin-1-yl)-2-…

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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 6.53 -34.19 3 3 1 34 234.367 2 ↓
Hi High (pH 8-9.5) 2.46 4.38 -3.59 2 3 0 32 233.359 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-(4-methyl-3-nitro-phenyl)piperazin-1-yl]ethanol 2-[4-(4-methyl-3-nitro-phenyl)pi…

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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) 1.64 3.16 -9.01 1 6 0 73 265.313 4 ↓
Mid Mid (pH 6-8) 1.64 5.46 -44.03 2 6 1 74 266.321 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(4-tert-butylpiperazin-1-yl)-2-methyl-aniline 5-(4-tert-butylpiperazin-1-yl)-2…

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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) 2.98 6.73 -33.12 3 3 1 34 248.394 2 ↓
Hi High (pH 8-9.5) 2.98 4.67 -3.38 2 3 0 32 247.386 2 ↓

Analogs

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Popular Name: 2-methyl-5-[4-[(1R)-1-methylpropyl]piperazin-1-yl]aniline 2-methyl-5-[4-[(1R)-1-methylprop…

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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 7.13 -34.13 3 3 1 34 248.394 3 ↓
Hi High (pH 8-9.5) 3.00 5.38 -3.19 2 3 0 32 247.386 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-5-[4-[(1S)-1-methylpropyl]piperazin-1-yl]aniline 2-methyl-5-[4-[(1S)-1-methylprop…

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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 7.12 -34.17 3 3 1 34 248.394 3 ↓
Hi High (pH 8-9.5) 3.00 5.28 -3.17 2 3 0 32 247.386 3 ↓

Analogs

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Popular Name: 5-(4-isobutylpiperazin-1-yl)-2-methyl-aniline 5-(4-isobutylpiperazin-1-yl)-2-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) 2.91 7.46 -36.03 3 3 1 34 248.394 3 ↓
Hi High (pH 8-9.5) 2.91 5.53 -3.33 2 3 0 32 247.386 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[4-(2-dimethylaminoethyl)piperazin-1-yl]-2-methyl-aniline 5-[4-(2-dimethylaminoethyl)piper…

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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) 1.82 5.08 -37.43 3 4 1 37 263.409 4 ↓
Hi High (pH 8-9.5) 1.82 2.61 -3.78 2 4 0 36 262.401 4 ↓

Parameters Provided:

ring.id = 1863
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 = 1863 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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