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Analogs

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Popular Name: (3R)-3-methyl-1-(3-phenylpropyl)piperazine (3R)-3-methyl-1-(3-phenylpropyl)…

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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) 2.64 5.92 -35.91 2 2 1 20 219.352 4 ↓
Hi High (pH 8-9.5) 2.64 4.63 -2.68 1 2 0 15 218.344 4 ↓

Analogs

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Popular Name: (3S)-3-methyl-1-(3-phenylpropyl)piperazine (3S)-3-methyl-1-(3-phenylpropyl)…

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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) 2.64 5.92 -35.91 2 2 1 20 219.352 4 ↓
Hi High (pH 8-9.5) 2.64 4.64 -2.44 1 2 0 15 218.344 4 ↓

Analogs

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Popular Name: (2S)-1-phenyl-3-piperazin-1-yl-propan-2-ol (2S)-1-phenyl-3-piperazin-1-yl-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) 0.80 1.95 -39.65 3 3 1 40 221.324 4 ↓
Hi High (pH 8-9.5) 0.80 0.63 -4.78 2 3 0 35 220.316 4 ↓

Analogs

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Popular Name: (2R)-1-phenyl-3-piperazin-1-yl-propan-2-ol (2R)-1-phenyl-3-piperazin-1-yl-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) 0.80 2.05 -39.76 3 3 1 40 221.324 4 ↓
Hi High (pH 8-9.5) 0.80 0.7 -4.82 2 3 0 35 220.316 4 ↓

Analogs

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Popular Name: 1-[3-(2,4-difluorophenyl)propyl]piperazine 1-[3-(2,4-difluorophenyl)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) 2.22 5.35 -38.92 2 2 1 20 241.305 4 ↓
Hi High (pH 8-9.5) 2.22 3.99 -4.1 1 2 0 15 240.297 4 ↓

Analogs

36170716
36170716
36170717
36170717
45665848
45665848
45665850
45665850

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(4-ethylpiperazin-1-yl)-2-methyl-4-phenyl-butan-1-amine (2R)-2-(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) 2.17 6.68 -103.34 4 3 2 35 277.456 6 ↓
Mid Mid (pH 6-8) 2.17 6.22 -130.74 4 3 2 35 277.456 6 ↓
Mid Mid (pH 6-8) 2.17 4.29 -48.44 3 3 1 34 276.448 6 ↓

Analogs

36170716
36170716
36170717
36170717
45665848
45665848
45665850
45665850

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(4-ethylpiperazin-1-yl)-2-methyl-4-phenyl-butan-1-amine (2S)-2-(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) 2.17 6.54 -111.35 4 3 2 35 277.456 6 ↓
Mid Mid (pH 6-8) 2.17 6.4 -121.34 4 3 2 35 277.456 6 ↓
Mid Mid (pH 6-8) 2.17 4.22 -45.18 3 3 1 34 276.448 6 ↓

Analogs

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Popular Name: (2S)-4-(4-ethylphenyl)-2-piperazin-1-yl-butan-1-ol (2S)-4-(4-ethylphenyl)-2-piperaz…

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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) 2.23 3.92 -39.58 3 3 1 40 263.405 6 ↓
Hi High (pH 8-9.5) 2.23 3.3 -3.65 2 3 0 35 262.397 6 ↓

Analogs

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Popular Name: (2R)-4-(4-ethylphenyl)-2-piperazin-1-yl-butan-1-ol (2R)-4-(4-ethylphenyl)-2-piperaz…

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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) 2.23 4.57 -38.76 3 3 1 40 263.405 6 ↓
Hi High (pH 8-9.5) 2.23 3.22 -3.64 2 3 0 35 262.397 6 ↓

Analogs

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Popular Name: (2S)-1-[3-(2-ethoxyphenyl)propyl]-2-methyl-piperazine (2S)-1-[3-(2-ethoxyphenyl)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) 2.67 6.07 -39.02 2 3 1 29 263.405 6 ↓
Hi High (pH 8-9.5) 2.67 4.75 -4.02 1 3 0 24 262.397 6 ↓

Analogs

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Popular Name: (2R)-1-[3-(2-ethoxyphenyl)propyl]-2-methyl-piperazine (2R)-1-[3-(2-ethoxyphenyl)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) 2.67 6.07 -38.38 2 3 1 29 263.405 6 ↓
Hi High (pH 8-9.5) 2.67 4.73 -3.64 1 3 0 24 262.397 6 ↓

Analogs

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Popular Name: (2S)-1-[3-(3-ethoxyphenyl)propyl]-2-methyl-piperazine (2S)-1-[3-(3-ethoxyphenyl)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) 2.70 6.02 -39.04 2 3 1 29 263.405 6 ↓
Hi High (pH 8-9.5) 2.70 4.69 -4.34 1 3 0 24 262.397 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[3-(3-ethoxyphenyl)propyl]-2-methyl-piperazine (2R)-1-[3-(3-ethoxyphenyl)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) 2.70 6.02 -39.65 2 3 1 29 263.405 6 ↓
Hi High (pH 8-9.5) 2.70 4.67 -4.07 1 3 0 24 262.397 6 ↓

Analogs

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Popular Name: (2S)-1-[3-(4-ethoxyphenyl)propyl]-2-methyl-piperazine (2S)-1-[3-(4-ethoxyphenyl)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) 2.72 6.02 -39.82 2 3 1 29 263.405 6 ↓
Hi High (pH 8-9.5) 2.72 4.69 -4.21 1 3 0 24 262.397 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[3-(4-ethoxyphenyl)propyl]-2-methyl-piperazine (2R)-1-[3-(4-ethoxyphenyl)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) 2.72 6.02 -40.01 2 3 1 29 263.405 6 ↓
Hi High (pH 8-9.5) 2.72 4.67 -3.86 1 3 0 24 262.397 6 ↓

Analogs

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Popular Name: 1-[3-(4-ethoxy-3-methyl-phenyl)propyl]piperazine 1-[3-(4-ethoxy-3-methyl-phenyl)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) 2.77 6.22 -39.61 2 3 1 29 263.405 6 ↓
Hi High (pH 8-9.5) 2.77 4.86 -4.19 1 3 0 24 262.397 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-4-(2-methoxyphenyl)-2-piperazin-1-yl-butan-1-ol (2S)-4-(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) 1.32 1.84 -40.91 3 4 1 49 265.377 6 ↓
Hi High (pH 8-9.5) 1.32 1.21 -4.94 2 4 0 45 264.369 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-4-(2-methoxyphenyl)-2-piperazin-1-yl-butan-1-ol (2R)-4-(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) 1.32 2.5 -38.95 3 4 1 49 265.377 6 ↓
Hi High (pH 8-9.5) 1.32 1.15 -5.5 2 4 0 45 264.369 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-4-(3-methoxyphenyl)-2-piperazin-1-yl-butan-1-ol (2S)-4-(3-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) 1.35 1.78 -40.56 3 4 1 49 265.377 6 ↓
Hi High (pH 8-9.5) 1.35 1.15 -5.77 2 4 0 45 264.369 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-4-(3-methoxyphenyl)-2-piperazin-1-yl-butan-1-ol (2R)-4-(3-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) 1.35 2.43 -40.98 3 4 1 49 265.377 6 ↓
Hi High (pH 8-9.5) 1.35 1.08 -5.06 2 4 0 45 264.369 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-4-(4-methoxyphenyl)-2-piperazin-1-yl-butan-1-ol (2S)-4-(4-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) 1.37 1.78 -41.36 3 4 1 49 265.377 6 ↓
Hi High (pH 8-9.5) 1.37 1.15 -5.27 2 4 0 45 264.369 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-4-(4-methoxyphenyl)-2-piperazin-1-yl-butan-1-ol (2R)-4-(4-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) 1.37 2.43 -41.27 3 4 1 49 265.377 6 ↓
Hi High (pH 8-9.5) 1.37 1.08 -5.13 2 4 0 45 264.369 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-(4-ethoxyphenyl)-3-piperazin-1-yl-propan-2-ol (2S)-1-(4-ethoxyphenyl)-3-pipera…

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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) 1.23 2.19 -41.35 3 4 1 49 265.377 6 ↓
Hi High (pH 8-9.5) 1.23 0.84 -6.32 2 4 0 45 264.369 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-(4-ethoxyphenyl)-3-piperazin-1-yl-propan-2-ol (2R)-1-(4-ethoxyphenyl)-3-pipera…

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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) 1.23 2.28 -41.78 3 4 1 49 265.377 6 ↓
Hi High (pH 8-9.5) 1.23 0.92 -6.4 2 4 0 45 264.369 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[3-(4-ethoxy-3-fluoro-phenyl)propyl]piperazine 1-[3-(4-ethoxy-3-fluoro-phenyl)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) 2.48 5.55 -41.97 2 3 1 29 267.368 6 ↓
Hi High (pH 8-9.5) 2.48 4.19 -6.47 1 3 0 24 266.36 6 ↓

Analogs

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Popular Name: 2-[4-[(3S)-3-(methylamino)-3-phenyl-propyl]piperazin-1-yl]ethanol 2-[4-[(3S)-3-(methylamino)-3-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) 0.34 1.59 -41.51 3 4 1 43 278.42 7 ↓
Mid Mid (pH 6-8) 0.34 2.73 -38.8 3 4 1 40 278.42 7 ↓
Lo Low (pH 4.5-6) 0.34 3.84 -115.29 4 4 2 45 279.428 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-[(3R)-3-(methylamino)-3-phenyl-propyl]piperazin-1-yl]ethanol 2-[4-[(3R)-3-(methylamino)-3-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) 0.34 1.61 -41.9 3 4 1 43 278.42 7 ↓
Mid Mid (pH 6-8) 0.34 2.73 -35.17 3 4 1 40 278.42 7 ↓
Lo Low (pH 4.5-6) 0.34 3.85 -116.05 4 4 2 45 279.428 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-[(3R)-3-amino-3-phenyl-propyl]piperazin-1-yl]ethanol 2-[4-[(3R)-3-amino-3-phenyl-prop…

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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) -1.01 -0.12 -47.67 4 4 1 54 264.393 6 ↓
Hi High (pH 8-9.5) -1.01 -0.42 -4.74 3 4 0 53 263.385 6 ↓
Mid Mid (pH 6-8) -1.01 1.8 -38.76 4 4 1 54 264.393 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-[(3S)-3-amino-3-phenyl-propyl]piperazin-1-yl]ethanol 2-[4-[(3S)-3-amino-3-phenyl-prop…

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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) -1.01 -0.12 -47.16 4 4 1 54 264.393 6 ↓
Hi High (pH 8-9.5) -1.01 -0.46 -5.18 3 4 0 53 263.385 6 ↓
Mid Mid (pH 6-8) -1.01 1.83 -35.33 4 4 1 54 264.393 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-[(3S)-3-(ethylamino)-3-phenyl-propyl]piperazin-1-yl]ethanol 2-[4-[(3S)-3-(ethylamino)-3-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) 0.71 3.67 -39.04 3 4 1 40 292.447 8 ↓
Hi High (pH 8-9.5) 0.71 2.43 -39.72 3 4 1 43 292.447 8 ↓
Lo Low (pH 4.5-6) 0.71 4.66 -114.55 4 4 2 45 293.455 8 ↓

Analogs

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Popular Name: 2-[4-[(3R)-3-(ethylamino)-3-phenyl-propyl]piperazin-1-yl]ethanol 2-[4-[(3R)-3-(ethylamino)-3-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) 0.71 3.68 -35.35 3 4 1 40 292.447 8 ↓
Hi High (pH 8-9.5) 0.71 2.45 -40.12 3 4 1 43 292.447 8 ↓
Lo Low (pH 4.5-6) 0.71 4.7 -115.23 4 4 2 45 293.455 8 ↓

Analogs

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Popular Name: (1S)-N-methyl-1-phenyl-3-(4-propylpiperazin-1-yl)propan-1-amine (1S)-N-methyl-1-phenyl-3-(4-prop…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.85 6.81 -33.81 2 3 1 20 276.448 7 ↓
Hi High (pH 8-9.5) 1.85 7.92 -91.73 3 3 2 24 277.456 7 ↓
Hi High (pH 8-9.5) 1.85 5.65 -39.94 2 3 1 23 276.448 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N-methyl-1-phenyl-3-(4-propylpiperazin-1-yl)propan-1-amine (1R)-N-methyl-1-phenyl-3-(4-prop…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.85 6.82 -37.19 2 3 1 20 276.448 7 ↓
Hi High (pH 8-9.5) 1.85 7.94 -89.51 3 3 2 24 277.456 7 ↓
Hi High (pH 8-9.5) 1.85 5.67 -39.62 2 3 1 23 276.448 7 ↓

Analogs

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Popular Name: (1S)-3-(4-ethylpiperazin-1-yl)-N-methyl-1-phenyl-propan-1-amine (1S)-3-(4-ethylpiperazin-1-yl)-N…

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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) 1.34 6.06 -33.58 2 3 1 20 262.421 6 ↓
Hi High (pH 8-9.5) 1.34 4.9 -39.96 2 3 1 23 262.421 6 ↓
Hi High (pH 8-9.5) 1.34 7.17 -90.53 3 3 2 24 263.429 6 ↓

Analogs

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Popular Name: (1R)-3-(4-ethylpiperazin-1-yl)-N-methyl-1-phenyl-propan-1-amine (1R)-3-(4-ethylpiperazin-1-yl)-N…

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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) 1.34 6.06 -36.97 2 3 1 20 262.421 6 ↓
Hi High (pH 8-9.5) 1.34 7.2 -88.41 3 3 2 24 263.429 6 ↓
Hi High (pH 8-9.5) 1.34 4.92 -39.68 2 3 1 23 262.421 6 ↓

Analogs

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Popular Name: (1S)-N-ethyl-3-(4-ethylpiperazin-1-yl)-1-phenyl-propan-1-amine (1S)-N-ethyl-3-(4-ethylpiperazin…

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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) 1.72 7 -37.14 2 3 1 20 276.448 7 ↓
Hi High (pH 8-9.5) 1.72 8.02 -89.24 3 3 2 24 277.456 7 ↓
Hi High (pH 8-9.5) 1.72 5.74 -38.28 2 3 1 23 276.448 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N-ethyl-3-(4-ethylpiperazin-1-yl)-1-phenyl-propan-1-amine (1R)-N-ethyl-3-(4-ethylpiperazin…

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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) 1.72 7.01 -33.41 2 3 1 20 276.448 7 ↓
Hi High (pH 8-9.5) 1.72 8.03 -87.22 3 3 2 24 277.456 7 ↓
Hi High (pH 8-9.5) 1.72 5.75 -37.91 2 3 1 23 276.448 7 ↓

Analogs

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Popular Name: (1S)-3-(4-ethylpiperazin-1-yl)-1-phenyl-N-propyl-propan-1-amine (1S)-3-(4-ethylpiperazin-1-yl)-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) 2.22 7.84 -37.31 2 3 1 20 290.475 8 ↓
Hi High (pH 8-9.5) 2.22 6.49 -39.09 2 3 1 23 290.475 8 ↓
Hi High (pH 8-9.5) 2.22 8.78 -91.21 3 3 2 24 291.483 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-3-(4-ethylpiperazin-1-yl)-1-phenyl-N-propyl-propan-1-amine (1R)-3-(4-ethylpiperazin-1-yl)-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) 2.22 7.77 -33.65 2 3 1 20 290.475 8 ↓
Hi High (pH 8-9.5) 2.22 8.79 -88.59 3 3 2 24 291.483 8 ↓
Hi High (pH 8-9.5) 2.22 6.52 -38.85 2 3 1 23 290.475 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-N-methyl-3-(4-methylpiperazin-1-yl)-1-phenyl-propan-1-amine (1S)-N-methyl-3-(4-methylpiperaz…

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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) 0.97 5.28 -36.79 2 3 1 20 248.394 5 ↓
Hi High (pH 8-9.5) 0.97 6.49 -90.95 3 3 2 24 249.402 5 ↓
Hi High (pH 8-9.5) 0.97 4.12 -40.17 2 3 1 23 248.394 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N-methyl-3-(4-methylpiperazin-1-yl)-1-phenyl-propan-1-amine (1R)-N-methyl-3-(4-methylpiperaz…

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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) 0.97 5.27 -33.14 2 3 1 20 248.394 5 ↓
Hi High (pH 8-9.5) 0.97 6.52 -88.79 3 3 2 24 249.402 5 ↓
Hi High (pH 8-9.5) 0.97 4.14 -39.9 2 3 1 23 248.394 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-N-ethyl-3-(4-methylpiperazin-1-yl)-1-phenyl-propan-1-amine (1S)-N-ethyl-3-(4-methylpiperazi…

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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) 1.34 6.21 -36.98 2 3 1 20 262.421 6 ↓
Hi High (pH 8-9.5) 1.34 7.34 -89.65 3 3 2 24 263.429 6 ↓
Hi High (pH 8-9.5) 1.34 4.96 -38.47 2 3 1 23 262.421 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N-ethyl-3-(4-methylpiperazin-1-yl)-1-phenyl-propan-1-amine (1R)-N-ethyl-3-(4-methylpiperazi…

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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) 1.34 6.22 -33.36 2 3 1 20 262.421 6 ↓
Hi High (pH 8-9.5) 1.34 7.35 -87.66 3 3 2 24 263.429 6 ↓
Hi High (pH 8-9.5) 1.34 4.98 -38.23 2 3 1 23 262.421 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-3-(4-methylpiperazin-1-yl)-1-phenyl-N-propyl-propan-1-amine (1S)-3-(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) 1.85 7.05 -37.15 2 3 1 20 276.448 7 ↓
Hi High (pH 8-9.5) 1.85 8.1 -91.52 3 3 2 24 277.456 7 ↓
Hi High (pH 8-9.5) 1.85 5.71 -39.28 2 3 1 23 276.448 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-3-(4-methylpiperazin-1-yl)-1-phenyl-N-propyl-propan-1-amine (1R)-3-(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) 1.85 6.98 -33.49 2 3 1 20 276.448 7 ↓
Hi High (pH 8-9.5) 1.85 8.11 -89.09 3 3 2 24 277.456 7 ↓
Hi High (pH 8-9.5) 1.85 5.74 -39.05 2 3 1 23 276.448 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-3-(4-isopropylpiperazin-1-yl)-1-phenyl-propan-1-ol (1S)-3-(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) 1.99 5.52 -32.56 2 3 1 28 263.405 5 ↓
Hi High (pH 8-9.5) 1.99 3.3 -3.78 1 3 0 27 262.397 5 ↓
Hi High (pH 8-9.5) 1.99 5.56 -36.79 2 3 1 28 263.405 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-3-(4-isopropylpiperazin-1-yl)-1-phenyl-propan-1-ol (1R)-3-(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) 1.99 5.5 -32.29 2 3 1 28 263.405 5 ↓
Hi High (pH 8-9.5) 1.99 3.28 -3.61 1 3 0 27 262.397 5 ↓
Hi High (pH 8-9.5) 1.99 5.54 -36.64 2 3 1 28 263.405 5 ↓

Analogs

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Popular Name: (1S)-3-(4-tert-butylpiperazin-1-yl)-1-phenyl-propan-1-ol (1S)-3-(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) 2.50 5.74 -31.44 2 3 1 28 277.432 5 ↓
Hi High (pH 8-9.5) 2.50 5.85 -36.85 2 3 1 28 277.432 5 ↓
Hi High (pH 8-9.5) 2.50 3.61 -3.53 1 3 0 27 276.424 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-3-(4-tert-butylpiperazin-1-yl)-1-phenyl-propan-1-ol (1R)-3-(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) 2.50 5.72 -31.22 2 3 1 28 277.432 5 ↓
Hi High (pH 8-9.5) 2.50 3.58 -3.38 1 3 0 27 276.424 5 ↓
Hi High (pH 8-9.5) 2.50 5.83 -36.7 2 3 1 28 277.432 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-3-(4-isopropylpiperazin-1-yl)-N-methyl-1-phenyl-propan-1-amine (1S)-3-(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) 1.64 6.62 -33.74 2 3 1 20 276.448 6 ↓
Hi High (pH 8-9.5) 1.64 7.69 -89.78 3 3 2 24 277.456 6 ↓
Hi High (pH 8-9.5) 1.64 5.47 -39.82 2 3 1 23 276.448 6 ↓

Parameters Provided:

ring.id = 5081
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 = 5081 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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