UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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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) 2.32 4.64 -8.29 1 5 0 53 306.406 5 ↓
Lo Low (pH 4.5-6) 2.32 6.88 -45.95 2 5 1 54 307.414 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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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) 2.32 4.62 -8.33 1 5 0 53 306.406 5 ↓
Lo Low (pH 4.5-6) 2.32 6.86 -45.98 2 5 1 54 307.414 5 ↓

Analogs

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Popular Name: (3S,5R)-3,5-dimethyl-1-phenethyl-piperazine (3S,5R)-3,5-dimethyl-1-phenethyl…

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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) 2.45 5.79 -34.16 2 2 1 20 219.352 3 ↓
Hi High (pH 8-9.5) 2.45 4.59 -2.36 1 2 0 15 218.344 3 ↓

Analogs

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Popular Name: (3S,5S)-3,5-dimethyl-1-phenethyl-piperazine (3S,5S)-3,5-dimethyl-1-phenethyl…

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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) 2.45 6.08 -35.11 2 2 1 20 219.352 3 ↓
Hi High (pH 8-9.5) 2.45 4.88 -1.84 1 2 0 15 218.344 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,5R)-3,5-dimethyl-1-phenethyl-piperazine (3R,5R)-3,5-dimethyl-1-phenethyl…

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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) 2.45 6.08 -35.15 2 2 1 20 219.352 3 ↓
Hi High (pH 8-9.5) 2.45 4.87 -1.83 1 2 0 15 218.344 3 ↓

Analogs

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Popular Name: 1-(1,1-dimethyl-2-phenyl-ethyl)piperazine 1-(1,1-dimethyl-2-phenyl-ethyl)p…

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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) 2.25 4.94 -38.85 2 2 1 20 219.352 3 ↓
Hi High (pH 8-9.5) 2.25 3.59 -1.69 1 2 0 15 218.344 3 ↓

Analogs

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Popular Name: (2S)-2-methyl-1-[2-(m-tolyl)ethyl]piperazine (2S)-2-methyl-1-[2-(m-tolyl)ethy…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.20 5.68 -38.89 2 2 1 20 219.352 3 ↓
Hi High (pH 8-9.5) 2.20 4.35 -2.68 1 2 0 15 218.344 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-methyl-1-[2-(m-tolyl)ethyl]piperazine (2R)-2-methyl-1-[2-(m-tolyl)ethy…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.20 5.68 -38.93 2 2 1 20 219.352 3 ↓
Hi High (pH 8-9.5) 2.20 4.33 -2.24 1 2 0 15 218.344 3 ↓

Analogs

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Popular Name: 1-[(2R)-2-phenylbutyl]piperazine 1-[(2R)-2-phenylbutyl]piperazine

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.58 5.78 -37.42 2 2 1 20 219.352 4 ↓
Hi High (pH 8-9.5) 2.58 4.43 -2.23 1 2 0 15 218.344 4 ↓

Analogs

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Popular Name: 1-[(2S)-2-phenylbutyl]piperazine 1-[(2S)-2-phenylbutyl]piperazine

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.58 5.97 -38.86 2 2 1 20 219.352 4 ↓
Hi High (pH 8-9.5) 2.58 4.61 -2.18 1 2 0 15 218.344 4 ↓

Analogs

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Popular Name: 1-[(2R,3R)-3-methyl-2-phenyl-pentyl]piperazine 1-[(2R,3R)-3-methyl-2-phenyl-pen…

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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) 3.33 6.62 -37.6 2 2 1 20 247.406 5 ↓

Analogs

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Popular Name: 1-[(2R,3S)-3-methyl-2-phenyl-pentyl]piperazine 1-[(2R,3S)-3-methyl-2-phenyl-pen…

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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) 3.33 6.68 -37.73 2 2 1 20 247.406 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2S,3R)-3-methyl-2-phenyl-pentyl]piperazine 1-[(2S,3R)-3-methyl-2-phenyl-pen…

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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) 3.33 8.65 -39.61 2 2 1 20 247.406 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2S,3S)-3-methyl-2-phenyl-pentyl]piperazine 1-[(2S,3S)-3-methyl-2-phenyl-pen…

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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) 3.33 6.84 -39.42 2 2 1 20 247.406 5 ↓

Analogs

40240930
40240930
40240931
40240931

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Popular Name: 1-(2-methyl-2-phenyl-propyl)piperazine 1-(2-methyl-2-phenyl-propyl)pipe…

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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 5.8 -39.27 2 2 1 20 219.352 3 ↓
Hi High (pH 8-9.5) 2.42 4.46 -2.15 1 2 0 15 218.344 3 ↓

Analogs

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Popular Name: (3R)-1-[2-(2-fluorophenyl)ethyl]-3-methyl-piperazine (3R)-1-[2-(2-fluorophenyl)ethyl]…

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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) 2.24 5.17 -37.74 2 2 1 20 223.315 3 ↓
Hi High (pH 8-9.5) 2.24 3.89 -3.81 1 2 0 15 222.307 3 ↓

Analogs

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Popular Name: (3S)-1-[2-(2-fluorophenyl)ethyl]-3-methyl-piperazine (3S)-1-[2-(2-fluorophenyl)ethyl]…

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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) 2.24 5.18 -35.99 2 2 1 20 223.315 3 ↓
Hi High (pH 8-9.5) 2.24 3.9 -3.36 1 2 0 15 222.307 3 ↓

Analogs

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Popular Name: (3R)-1-[2-(4-fluorophenyl)ethyl]-3-methyl-piperazine (3R)-1-[2-(4-fluorophenyl)ethyl]…

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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 5.21 -39.03 2 2 1 20 223.315 3 ↓
Hi High (pH 8-9.5) 2.29 3.92 -3.17 1 2 0 15 222.307 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[2-(4-fluorophenyl)ethyl]-3-methyl-piperazine (3S)-1-[2-(4-fluorophenyl)ethyl]…

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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 5.21 -39.05 2 2 1 20 223.315 3 ↓
Hi High (pH 8-9.5) 2.29 3.92 -2.86 1 2 0 15 222.307 3 ↓

Analogs

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Popular Name: 1-[(2R)-2-(4-fluorophenyl)propyl]piperazine 1-[(2R)-2-(4-fluorophenyl)propyl…

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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 5.34 -40.81 2 2 1 20 223.315 3 ↓
Hi High (pH 8-9.5) 2.40 3.99 -3.09 1 2 0 15 222.307 3 ↓

Analogs

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Popular Name: 1-[(2S)-2-(4-fluorophenyl)propyl]piperazine 1-[(2S)-2-(4-fluorophenyl)propyl…

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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 5.32 -40.93 2 2 1 20 223.315 3 ↓
Hi High (pH 8-9.5) 2.40 3.97 -3.07 1 2 0 15 222.307 3 ↓

Analogs

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Popular Name: 1-[2-(2,4-difluorophenyl)ethyl]piperazine 1-[2-(2,4-difluorophenyl)ethyl]p…

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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 4.57 -41.3 2 2 1 20 227.278 3 ↓
Hi High (pH 8-9.5) 1.70 3.21 -3.78 1 2 0 15 226.27 3 ↓

Analogs

70513401
70513401
70513402
70513402
70513979
70513979
70513980
70513980
70514769
70514769

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Popular Name: (2R)-2-phenyl-1-(4-propylpiperazin-1-yl)propan-2-amine (2R)-2-phenyl-1-(4-propylpiperaz…

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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) 2.55 6.26 -94.35 4 3 2 35 263.429 5 ↓
Hi High (pH 8-9.5) 2.55 4.4 -2.18 2 3 0 32 261.413 5 ↓
Hi High (pH 8-9.5) 2.55 4.02 -39.83 3 3 1 34 262.421 5 ↓

Analogs

70513401
70513401
70513402
70513402
70513979
70513979
70513980
70513980
70514769
70514769

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Popular Name: (2S)-2-phenyl-1-(4-propylpiperazin-1-yl)propan-2-amine (2S)-2-phenyl-1-(4-propylpiperaz…

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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) 2.55 6.17 -94.47 4 3 2 35 263.429 5 ↓
Hi High (pH 8-9.5) 2.55 3.92 -39.93 3 3 1 34 262.421 5 ↓
Hi High (pH 8-9.5) 2.55 5.97 -31.31 3 3 1 34 262.421 5 ↓

Analogs

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Popular Name: (2R)-1-(4-ethylpiperazin-1-yl)-2-phenyl-propan-2-amine (2R)-1-(4-ethylpiperazin-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) 2.05 5.52 -93.12 4 3 2 35 249.402 4 ↓
Hi High (pH 8-9.5) 2.05 3.27 -39.88 3 3 1 34 248.394 4 ↓
Hi High (pH 8-9.5) 2.05 5.3 -31.12 3 3 1 34 248.394 4 ↓

Analogs

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Popular Name: (2S)-1-(4-ethylpiperazin-1-yl)-2-phenyl-propan-2-amine (2S)-1-(4-ethylpiperazin-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) 2.05 5.42 -93.14 4 3 2 35 249.402 4 ↓
Hi High (pH 8-9.5) 2.05 3.17 -39.97 3 3 1 34 248.394 4 ↓
Hi High (pH 8-9.5) 2.05 6.01 -30.93 3 3 1 34 248.394 4 ↓

Analogs

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Popular Name: (2S)-2-(4-methylpiperazin-1-yl)-3-phenyl-propanenitrile (2S)-2-(4-methylpiperazin-1-yl)-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.81 6.89 -39.37 1 3 1 31 230.335 3 ↓
Mid Mid (pH 6-8) 1.81 4.52 -5.95 0 3 0 30 229.327 3 ↓

Analogs

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Popular Name: (2R)-2-(4-methylpiperazin-1-yl)-3-phenyl-propanenitrile (2R)-2-(4-methylpiperazin-1-yl)-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.81 6.67 -44.79 1 3 1 31 230.335 3 ↓
Mid Mid (pH 6-8) 1.81 4.3 -6.74 0 3 0 30 229.327 3 ↓

Analogs

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Popular Name: (2R)-1-(4-isopropylpiperazin-1-yl)-2-phenyl-propan-2-amine (2R)-1-(4-isopropylpiperazin-1-y…

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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 6.03 -92.53 4 3 2 35 263.429 4 ↓
Hi High (pH 8-9.5) 2.35 3.85 -39.64 3 3 1 34 262.421 4 ↓
Hi High (pH 8-9.5) 2.35 5.81 -29.53 3 3 1 34 262.421 4 ↓

Analogs

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Popular Name: (2S)-1-(4-isopropylpiperazin-1-yl)-2-phenyl-propan-2-amine (2S)-1-(4-isopropylpiperazin-1-y…

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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 6.01 -92.35 4 3 2 35 263.429 4 ↓
Hi High (pH 8-9.5) 2.35 3.66 -39.82 3 3 1 34 262.421 4 ↓
Hi High (pH 8-9.5) 2.35 6.41 -29.66 3 3 1 34 262.421 4 ↓

Analogs

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Popular Name: (2R)-1-(4-tert-butylpiperazin-1-yl)-2-phenyl-propan-2-amine (2R)-1-(4-tert-butylpiperazin-1-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.86 6.26 -91.81 4 3 2 35 277.456 4 ↓
Hi High (pH 8-9.5) 2.86 4.13 -39.74 3 3 1 34 276.448 4 ↓
Hi High (pH 8-9.5) 2.86 6.03 -28.46 3 3 1 34 276.448 4 ↓

Analogs

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Popular Name: (2S)-1-(4-tert-butylpiperazin-1-yl)-2-phenyl-propan-2-amine (2S)-1-(4-tert-butylpiperazin-1-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.86 6.08 -91.62 4 3 2 35 277.456 4 ↓
Hi High (pH 8-9.5) 2.86 3.95 -39.87 3 3 1 34 276.448 4 ↓
Hi High (pH 8-9.5) 2.86 4.59 -2.03 2 3 0 32 275.44 4 ↓

Analogs

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Popular Name: (3R)-1-[2-(4-methoxyphenyl)ethyl]-3-methyl-piperazine (3R)-1-[2-(4-methoxyphenyl)ethyl…

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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) 2.18 4.44 -38.57 2 3 1 29 235.351 4 ↓
Hi High (pH 8-9.5) 2.18 3.15 -3.95 1 3 0 24 234.343 4 ↓

Analogs

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Popular Name: (3S)-1-[2-(4-methoxyphenyl)ethyl]-3-methyl-piperazine (3S)-1-[2-(4-methoxyphenyl)ethyl…

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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) 2.18 4.44 -38.75 2 3 1 29 235.351 4 ↓
Hi High (pH 8-9.5) 2.18 3.16 -3.59 1 3 0 24 234.343 4 ↓

Analogs

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Popular Name: (1S)-1-(2-methoxyphenyl)-2-piperazin-1-yl-ethanamine (1S)-1-(2-methoxyphenyl)-2-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) -1.24 1.78 -100.93 5 4 2 57 237.347 4 ↓
Hi High (pH 8-9.5) -1.24 1.03 -37.28 4 4 1 55 236.339 4 ↓

Analogs

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Popular Name: (1R)-1-(2-methoxyphenyl)-2-piperazin-1-yl-ethanamine (1R)-1-(2-methoxyphenyl)-2-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) -1.24 1.74 -100.99 5 4 2 57 237.347 4 ↓
Hi High (pH 8-9.5) -1.24 1.35 -39.52 4 4 1 55 236.339 4 ↓

Analogs

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Popular Name: (2R,5R)-1-[2-(2-fluorophenyl)ethyl]-2,5-dimethyl-piperazine (2R,5R)-1-[2-(2-fluorophenyl)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) 2.57 5.63 -36 2 2 1 20 237.342 3 ↓
Hi High (pH 8-9.5) 2.57 4.36 -3.1 1 2 0 15 236.334 3 ↓

Analogs

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Popular Name: (2S,5R)-1-[2-(2-fluorophenyl)ethyl]-2,5-dimethyl-piperazine (2S,5R)-1-[2-(2-fluorophenyl)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) 2.57 5.73 -36.18 2 2 1 20 237.342 3 ↓
Hi High (pH 8-9.5) 2.57 4.45 -3.33 1 2 0 15 236.334 3 ↓

Analogs

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Popular Name: (2R,5S)-1-[2-(2-fluorophenyl)ethyl]-2,5-dimethyl-piperazine (2R,5S)-1-[2-(2-fluorophenyl)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) 2.57 5.72 -37.74 2 2 1 20 237.342 3 ↓
Hi High (pH 8-9.5) 2.57 4.47 -3.67 1 2 0 15 236.334 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,5S)-1-[2-(2-fluorophenyl)ethyl]-2,5-dimethyl-piperazine (2S,5S)-1-[2-(2-fluorophenyl)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) 2.57 5.62 -37.11 2 2 1 20 237.342 3 ↓
Hi High (pH 8-9.5) 2.57 4.5 -3.48 1 2 0 15 236.334 3 ↓

Analogs

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Popular Name: (2R,5R)-1-[2-(4-fluorophenyl)ethyl]-2,5-dimethyl-piperazine (2R,5R)-1-[2-(4-fluorophenyl)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) 2.62 6.03 -39.86 2 2 1 20 237.342 3 ↓
Hi High (pH 8-9.5) 2.62 4.77 -2.9 1 2 0 15 236.334 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,5R)-1-[2-(4-fluorophenyl)ethyl]-2,5-dimethyl-piperazine (2S,5R)-1-[2-(4-fluorophenyl)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) 2.62 5.75 -38.96 2 2 1 20 237.342 3 ↓
Hi High (pH 8-9.5) 2.62 4.48 -2.77 1 2 0 15 236.334 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,5S)-1-[2-(4-fluorophenyl)ethyl]-2,5-dimethyl-piperazine (2R,5S)-1-[2-(4-fluorophenyl)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) 2.62 5.75 -38.97 2 2 1 20 237.342 3 ↓
Hi High (pH 8-9.5) 2.62 4.5 -3.15 1 2 0 15 236.334 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,5S)-1-[2-(4-fluorophenyl)ethyl]-2,5-dimethyl-piperazine (2S,5S)-1-[2-(4-fluorophenyl)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) 2.62 5.65 -38.59 2 2 1 20 237.342 3 ↓
Hi High (pH 8-9.5) 2.62 4.54 -2.78 1 2 0 15 236.334 3 ↓

Analogs

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Popular Name: (3R)-1-[2-(4-chlorophenyl)ethyl]-3-methyl-piperazine (3R)-1-[2-(4-chlorophenyl)ethyl]…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.80 5.66 -38.13 2 2 1 20 239.77 3 ↓
Hi High (pH 8-9.5) 2.80 4.37 -2.61 1 2 0 15 238.762 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[2-(4-chlorophenyl)ethyl]-3-methyl-piperazine (3S)-1-[2-(4-chlorophenyl)ethyl]…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.80 5.66 -38.14 2 2 1 20 239.77 3 ↓
Hi High (pH 8-9.5) 2.80 4.38 -2.26 1 2 0 15 238.762 3 ↓

Analogs

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Popular Name: 2-[2-(4-propylpiperazin-1-yl)ethyl]aniline 2-[2-(4-propylpiperazin-1-yl)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) 2.35 6.05 -34.42 3 3 1 34 248.394 5 ↓
Hi High (pH 8-9.5) 2.35 3.79 -2.66 2 3 0 32 247.386 5 ↓

Analogs

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Popular Name: 1-[4-[2-(2-aminophenyl)ethyl]piperazin-1-yl]ethanone 1-[4-[2-(2-aminophenyl)ethyl]pip…

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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 5.89 -48.71 3 4 1 51 248.35 3 ↓
Mid Mid (pH 6-8) 0.83 3.72 -9.41 2 4 0 50 247.342 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-[2-(2-aminophenyl)ethyl]piperazin-1-yl]ethanol 2-[4-[2-(2-aminophenyl)ethyl]pip…

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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) 0.84 1.98 -38.57 4 4 1 54 250.366 5 ↓
Hi High (pH 8-9.5) 0.84 -0.28 -5.2 3 4 0 53 249.358 5 ↓
Mid Mid (pH 6-8) 0.84 2.07 -33.88 4 4 1 54 250.366 5 ↓

Analogs

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Popular Name: 2-[2-(4-isopropylpiperazin-1-yl)ethyl]aniline 2-[2-(4-isopropylpiperazin-1-yl)…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.15 5.82 -32.24 3 3 1 34 248.394 4 ↓
Hi High (pH 8-9.5) 2.15 3.59 -2.66 2 3 0 32 247.386 4 ↓

Parameters Provided:

ring.id = 5042
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 = 5042 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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