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Analogs

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Popular Name: (1S)-1-(4-ethylphenyl)-2-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]ethanol (1S)-1-(4-ethylphenyl)-2-[(3S)-3…

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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 9.31 -109.02 3 3 2 29 290.451 5 ↓
Hi High (pH 8-9.5) 2.62 6.91 -35.86 2 3 1 28 289.443 5 ↓
Mid Mid (pH 6-8) 2.62 6.75 -33.91 2 3 1 28 289.443 5 ↓

Analogs

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Popular Name: (1R)-1-(4-ethylphenyl)-2-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]ethanol (1R)-1-(4-ethylphenyl)-2-[(3S)-3…

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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 9.14 -108.47 3 3 2 29 290.451 5 ↓
Hi High (pH 8-9.5) 2.62 6.74 -35.57 2 3 1 28 289.443 5 ↓
Mid Mid (pH 6-8) 2.62 6.59 -34.28 2 3 1 28 289.443 5 ↓

Analogs

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Popular Name: (1R,2S)-1-phenyl-2-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]butan-1-ol (1R,2S)-1-phenyl-2-[(3S)-3-pyrro…

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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 8.5 -107.6 3 3 2 29 290.451 5 ↓
Mid Mid (pH 6-8) 2.57 6.06 -34.11 2 3 1 28 289.443 5 ↓
Mid Mid (pH 6-8) 2.57 6.11 -33.32 2 3 1 28 289.443 5 ↓

Analogs

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Popular Name: (1R,2R)-1-phenyl-2-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]butan-1-ol (1R,2R)-1-phenyl-2-[(3S)-3-pyrro…

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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 8.5 -104.1 3 3 2 29 290.451 5 ↓
Mid Mid (pH 6-8) 2.57 7.22 -35.88 2 3 1 28 289.443 5 ↓
Mid Mid (pH 6-8) 2.57 6.08 -30.8 2 3 1 28 289.443 5 ↓

Analogs

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Popular Name: (1S,2S)-1-phenyl-2-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]butan-1-ol (1S,2S)-1-phenyl-2-[(3S)-3-pyrro…

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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 8.72 -105.74 3 3 2 29 290.451 5 ↓
Mid Mid (pH 6-8) 2.57 7.33 -35.72 2 3 1 28 289.443 5 ↓
Mid Mid (pH 6-8) 2.57 6.32 -32.3 2 3 1 28 289.443 5 ↓

Analogs

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Popular Name: (1S,2R)-1-phenyl-2-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]butan-1-ol (1S,2R)-1-phenyl-2-[(3S)-3-pyrro…

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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 8.45 -107.54 3 3 2 29 290.451 5 ↓
Mid Mid (pH 6-8) 2.57 6.05 -33.42 2 3 1 28 289.443 5 ↓
Mid Mid (pH 6-8) 2.57 6.04 -33.23 2 3 1 28 289.443 5 ↓

Analogs

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Popular Name: (1S)-1-(o-tolyl)-2-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]ethanol (1S)-1-(o-tolyl)-2-[(3S)-3-pyrro…

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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) 2.11 8.15 -110.76 3 3 2 29 276.424 4 ↓
Hi High (pH 8-9.5) 2.11 5.76 -36.36 2 3 1 28 275.416 4 ↓
Mid Mid (pH 6-8) 2.11 5.63 -34.01 2 3 1 28 275.416 4 ↓

Analogs

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Popular Name: (1R)-1-(o-tolyl)-2-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]ethanol (1R)-1-(o-tolyl)-2-[(3S)-3-pyrro…

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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) 2.11 8.53 -110.54 3 3 2 29 276.424 4 ↓
Hi High (pH 8-9.5) 2.11 6.14 -36.19 2 3 1 28 275.416 4 ↓
Mid Mid (pH 6-8) 2.11 6 -33.28 2 3 1 28 275.416 4 ↓

Analogs

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Popular Name: (1S,2R)-1-(p-tolyl)-2-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]propan-1-ol (1S,2R)-1-(p-tolyl)-2-[(3S)-3-py…

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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 8.75 -107.46 3 3 2 29 290.451 4 ↓
Hi High (pH 8-9.5) 2.49 6.35 -33.63 2 3 1 28 289.443 4 ↓
Mid Mid (pH 6-8) 2.49 6.27 -33.94 2 3 1 28 289.443 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-1-(p-tolyl)-2-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]propan-1-ol (1R,2R)-1-(p-tolyl)-2-[(3S)-3-py…

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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 8.68 -107.64 3 3 2 29 290.451 4 ↓
Hi High (pH 8-9.5) 2.49 6.27 -32.14 2 3 1 28 289.443 4 ↓
Mid Mid (pH 6-8) 2.49 7.48 -34.15 2 3 1 28 289.443 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-1-(p-tolyl)-2-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]propan-1-ol (1S,2S)-1-(p-tolyl)-2-[(3S)-3-py…

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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 8.72 -107.66 3 3 2 29 290.451 4 ↓
Hi High (pH 8-9.5) 2.49 6.31 -32.34 2 3 1 28 289.443 4 ↓
Mid Mid (pH 6-8) 2.49 7.69 -33.75 2 3 1 28 289.443 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-1-(p-tolyl)-2-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]propan-1-ol (1R,2S)-1-(p-tolyl)-2-[(3S)-3-py…

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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 8.82 -107.35 3 3 2 29 290.451 4 ↓
Hi High (pH 8-9.5) 2.49 6.43 -33.76 2 3 1 28 289.443 4 ↓
Mid Mid (pH 6-8) 2.49 6.36 -32.74 2 3 1 28 289.443 4 ↓

Analogs

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Popular Name: (1S)-1-(3-methoxyphenyl)-2-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]ethanol (1S)-1-(3-methoxyphenyl)-2-[(3S)…

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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 7.15 -110.65 3 4 2 38 292.423 5 ↓
Hi High (pH 8-9.5) 1.74 4.75 -37.48 2 4 1 37 291.415 5 ↓
Mid Mid (pH 6-8) 1.74 4.6 -35.93 2 4 1 37 291.415 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(3-methoxyphenyl)-2-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]ethanol (1R)-1-(3-methoxyphenyl)-2-[(3S)…

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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 7 -109.74 3 4 2 38 292.423 5 ↓
Hi High (pH 8-9.5) 1.74 4.6 -37.22 2 4 1 37 291.415 5 ↓
Mid Mid (pH 6-8) 1.74 4.45 -35.76 2 4 1 37 291.415 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(p-tolyl)-2-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]ethanol (1S)-1-(p-tolyl)-2-[(3S)-3-pyrro…

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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) 2.16 8.54 -109.01 3 3 2 29 276.424 4 ↓
Hi High (pH 8-9.5) 2.16 6.14 -35.96 2 3 1 28 275.416 4 ↓
Mid Mid (pH 6-8) 2.16 5.98 -34.11 2 3 1 28 275.416 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(p-tolyl)-2-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]ethanol (1R)-1-(p-tolyl)-2-[(3S)-3-pyrro…

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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) 2.16 8.38 -108.53 3 3 2 29 276.424 4 ↓
Hi High (pH 8-9.5) 2.16 5.97 -35.7 2 3 1 28 275.416 4 ↓
Mid Mid (pH 6-8) 2.16 5.82 -34.44 2 3 1 28 275.416 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-1-phenyl-2-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]propan-1-ol (1R,2S)-1-phenyl-2-[(3S)-3-pyrro…

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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) 2.04 8.15 -107.3 3 3 2 29 276.424 4 ↓
Hi High (pH 8-9.5) 2.04 5.76 -33.75 2 3 1 28 275.416 4 ↓
Mid Mid (pH 6-8) 2.04 5.68 -32.76 2 3 1 28 275.416 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-1-phenyl-2-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]propan-1-ol (1R,2R)-1-phenyl-2-[(3S)-3-pyrro…

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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) 2.04 8.02 -107.28 3 3 2 29 276.424 4 ↓
Hi High (pH 8-9.5) 2.04 5.6 -32.09 2 3 1 28 275.416 4 ↓
Mid Mid (pH 6-8) 2.04 6.67 -33.87 2 3 1 28 275.416 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-1-phenyl-2-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]propan-1-ol (1S,2S)-1-phenyl-2-[(3S)-3-pyrro…

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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) 2.04 8.02 -107.31 3 3 2 29 276.424 4 ↓
Hi High (pH 8-9.5) 2.04 5.61 -32.34 2 3 1 28 275.416 4 ↓
Mid Mid (pH 6-8) 2.04 7.03 -33.62 2 3 1 28 275.416 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-1-phenyl-2-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]propan-1-ol (1S,2R)-1-phenyl-2-[(3S)-3-pyrro…

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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) 2.04 8.07 -107.41 3 3 2 29 276.424 4 ↓
Hi High (pH 8-9.5) 2.04 5.67 -33.68 2 3 1 28 275.416 4 ↓
Mid Mid (pH 6-8) 2.04 5.59 -33.9 2 3 1 28 275.416 4 ↓

Analogs

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Popular Name: (1S)-1-(2,5-dimethylphenyl)-2-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]ethanol (1S)-1-(2,5-dimethylphenyl)-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) 2.53 8.89 -110.77 3 3 2 29 290.451 4 ↓
Hi High (pH 8-9.5) 2.53 6.49 -36.37 2 3 1 28 289.443 4 ↓
Mid Mid (pH 6-8) 2.53 6.34 -34.05 2 3 1 28 289.443 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(2,5-dimethylphenyl)-2-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]ethanol (1R)-1-(2,5-dimethylphenyl)-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) 2.53 9.13 -111.29 3 3 2 29 290.451 4 ↓
Hi High (pH 8-9.5) 2.53 6.74 -36.46 2 3 1 28 289.443 4 ↓
Mid Mid (pH 6-8) 2.53 6.6 -33.42 2 3 1 28 289.443 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(2-methoxyphenyl)-2-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]ethanol (1S)-1-(2-methoxyphenyl)-2-[(3S)…

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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 7.05 -105.41 3 4 2 38 292.423 5 ↓
Hi High (pH 8-9.5) 1.72 4.66 -32.89 2 4 1 37 291.415 5 ↓
Mid Mid (pH 6-8) 1.72 4.52 -34.18 2 4 1 37 291.415 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(2-methoxyphenyl)-2-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]ethanol (1R)-1-(2-methoxyphenyl)-2-[(3S)…

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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 7.36 -105.58 3 4 2 38 292.423 5 ↓
Hi High (pH 8-9.5) 1.72 4.97 -33.54 2 4 1 37 291.415 5 ↓
Mid Mid (pH 6-8) 1.72 4.83 -33.47 2 4 1 37 291.415 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(2,4-dimethylphenyl)-2-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]ethanol (1S)-1-(2,4-dimethylphenyl)-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) 2.53 8.81 -110.66 3 3 2 29 290.451 4 ↓
Hi High (pH 8-9.5) 2.53 6.42 -36.23 2 3 1 28 289.443 4 ↓
Mid Mid (pH 6-8) 2.53 6.3 -34.02 2 3 1 28 289.443 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(2,4-dimethylphenyl)-2-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]ethanol (1R)-1-(2,4-dimethylphenyl)-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) 2.53 9.2 -110.48 3 3 2 29 290.451 4 ↓
Hi High (pH 8-9.5) 2.53 6.81 -36.21 2 3 1 28 289.443 4 ↓
Mid Mid (pH 6-8) 2.53 6.67 -33.26 2 3 1 28 289.443 4 ↓

Analogs

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Popular Name: (2R)-2-amino-2-phenyl-3-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]propanenitrile (2R)-2-amino-2-phenyl-3-[(3S)-3-…

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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 5.5 -38.42 3 4 1 57 285.415 4 ↓
Hi High (pH 8-9.5) 1.74 3.1 -4.97 2 4 0 56 284.407 4 ↓

Analogs

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Popular Name: (2S)-2-amino-2-phenyl-3-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]propanenitrile (2S)-2-amino-2-phenyl-3-[(3S)-3-…

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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 5.95 -38.1 3 4 1 57 285.415 4 ↓
Hi High (pH 8-9.5) 1.74 3.54 -6.46 2 4 0 56 284.407 4 ↓

Analogs

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Popular Name: (2R)-2-methyl-2-phenyl-3-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]propanal (2R)-2-methyl-2-phenyl-3-[(3S)-3…

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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) 2.94 9.2 -41.36 1 3 1 25 287.427 5 ↓
Hi High (pH 8-9.5) 2.94 6.84 -6.26 0 3 0 24 286.419 5 ↓
Lo Low (pH 4.5-6) 2.94 10.81 -118.87 2 3 2 26 288.435 5 ↓

Analogs

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Popular Name: (2S)-2-methyl-2-phenyl-3-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]propanal (2S)-2-methyl-2-phenyl-3-[(3S)-3…

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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) 2.94 9.06 -31.72 1 3 1 25 287.427 5 ↓
Hi High (pH 8-9.5) 2.94 6.66 -6.19 0 3 0 24 286.419 5 ↓
Lo Low (pH 4.5-6) 2.94 10.53 -99.81 2 3 2 26 288.435 5 ↓

Analogs

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Popular Name: (2R)-2-methyl-2-phenyl-3-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]propan-1-amine (2R)-2-methyl-2-phenyl-3-[(3S)-3…

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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) 1.92 6.9 -96.46 4 3 2 35 289.467 5 ↓
Hi High (pH 8-9.5) 1.92 4.55 -41.09 3 3 1 34 288.459 5 ↓
Lo Low (pH 4.5-6) 1.92 8.87 -219.63 5 3 3 37 290.475 5 ↓

Analogs

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Popular Name: (2S)-2-methyl-2-phenyl-3-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]propan-1-amine (2S)-2-methyl-2-phenyl-3-[(3S)-3…

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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) 1.92 6.98 -92.94 4 3 2 35 289.467 5 ↓
Hi High (pH 8-9.5) 1.92 4.59 -41.99 3 3 1 34 288.459 5 ↓
Lo Low (pH 4.5-6) 1.92 8.89 -218.12 5 3 3 37 290.475 5 ↓

Analogs

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Popular Name: (2R)-2-methyl-2-phenyl-3-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]propan-1-ol (2R)-2-methyl-2-phenyl-3-[(3S)-3…

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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 6.32 -34.3 2 3 1 28 289.443 5 ↓
Hi High (pH 8-9.5) 2.48 3.95 -3.7 1 3 0 27 288.435 5 ↓
Lo Low (pH 4.5-6) 2.48 8.26 -110.68 3 3 2 29 290.451 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-methyl-2-phenyl-3-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]propan-1-ol (2S)-2-methyl-2-phenyl-3-[(3S)-3…

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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 6.3 -34.34 2 3 1 28 289.443 5 ↓
Hi High (pH 8-9.5) 2.48 3.88 -3.69 1 3 0 27 288.435 5 ↓
Lo Low (pH 4.5-6) 2.48 8.22 -109.98 3 3 2 29 290.451 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[2-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]ethyl]aniline 4-[2-[(3S)-3-pyrrolidin-1-ylpyrr…

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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) 1.77 6.1 -32.9 3 3 1 34 260.405 4 ↓
Hi High (pH 8-9.5) 1.77 3.69 -2.87 2 3 0 32 259.397 4 ↓
Mid Mid (pH 6-8) 1.77 8.61 -107.01 4 3 2 35 261.413 4 ↓

Analogs

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Popular Name: 4-[2-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]ethyl]aniline 4-[2-[(3R)-3-pyrrolidin-1-ylpyrr…

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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) 1.77 6.2 -32.74 3 3 1 34 260.405 4 ↓
Hi High (pH 8-9.5) 1.77 3.82 -2.89 2 3 0 32 259.397 4 ↓
Mid Mid (pH 6-8) 1.77 8.58 -107.01 4 3 2 35 261.413 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(3-aminophenyl)-2-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]ethanol (1S)-1-(3-aminophenyl)-2-[(3S)-3…

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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) 0.76 5.73 -108.64 5 4 2 55 277.412 4 ↓
Hi High (pH 8-9.5) 0.76 3.33 -35.99 4 4 1 54 276.404 4 ↓
Mid Mid (pH 6-8) 0.76 3.16 -34.6 4 4 1 54 276.404 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(3-aminophenyl)-2-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]ethanol (1R)-1-(3-aminophenyl)-2-[(3S)-3…

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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) 0.76 5.57 -108.37 5 4 2 55 277.412 4 ↓
Hi High (pH 8-9.5) 0.76 3.17 -35.69 4 4 1 54 276.404 4 ↓
Mid Mid (pH 6-8) 0.76 3.01 -34.97 4 4 1 54 276.404 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(2-aminophenyl)-2-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]ethanol (1S)-1-(2-aminophenyl)-2-[(3S)-3…

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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) 1.14 5.67 -109.89 5 4 2 55 277.412 4 ↓
Hi High (pH 8-9.5) 1.14 3.28 -36.24 4 4 1 54 276.404 4 ↓
Mid Mid (pH 6-8) 1.14 3.12 -34.51 4 4 1 54 276.404 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(2-aminophenyl)-2-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]ethanol (1R)-1-(2-aminophenyl)-2-[(3S)-3…

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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) 1.14 5.96 -110.09 5 4 2 55 277.412 4 ↓
Hi High (pH 8-9.5) 1.14 3.57 -36.27 4 4 1 54 276.404 4 ↓
Mid Mid (pH 6-8) 1.14 3.44 -33.76 4 4 1 54 276.404 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(4-aminophenyl)-2-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]ethanol (1S)-1-(4-aminophenyl)-2-[(3S)-3…

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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) 0.78 5.73 -107.99 5 4 2 55 277.412 4 ↓
Hi High (pH 8-9.5) 0.78 3.33 -35.57 4 4 1 54 276.404 4 ↓
Mid Mid (pH 6-8) 0.78 3.17 -34.36 4 4 1 54 276.404 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(4-aminophenyl)-2-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]ethanol (1R)-1-(4-aminophenyl)-2-[(3S)-3…

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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) 0.78 5.58 -107.59 5 4 2 55 277.412 4 ↓
Hi High (pH 8-9.5) 0.78 3.18 -35.33 4 4 1 54 276.404 4 ↓
Mid Mid (pH 6-8) 0.78 3.02 -34.73 4 4 1 54 276.404 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]ethyl]aniline 2-[2-[(3S)-3-pyrrolidin-1-ylpyrr…

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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) 2.13 6.18 -33.24 3 3 1 34 260.405 4 ↓
Hi High (pH 8-9.5) 2.13 3.79 -2.57 2 3 0 32 259.397 4 ↓
Mid Mid (pH 6-8) 2.13 8.7 -109.3 4 3 2 35 261.413 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]ethyl]aniline 2-[2-[(3R)-3-pyrrolidin-1-ylpyrr…

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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) 2.13 6.28 -33.51 3 3 1 34 260.405 4 ↓
Hi High (pH 8-9.5) 2.13 3.87 -2.62 2 3 0 32 259.397 4 ↓
Mid Mid (pH 6-8) 2.13 8.76 -109.35 4 3 2 35 261.413 4 ↓

Analogs

52275132
52275132
52275134
52275134
52275136
52275136
52275137
52275137
44685262
44685262

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Popular Name: (2S)-2-phenyl-3-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]propan-1-amine (2S)-2-phenyl-3-[(3S)-3-pyrrolid…

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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) 1.77 8.42 -96.71 4 3 2 35 275.44 5 ↓
Hi High (pH 8-9.5) 1.77 6.02 -40.33 3 3 1 34 274.432 5 ↓
Lo Low (pH 4.5-6) 1.77 8.11 -208.77 5 3 3 37 276.448 5 ↓

Analogs

52275132
52275132
52275134
52275134
52275136
52275136
52275137
52275137
44685262
44685262

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-phenyl-3-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]propan-1-amine (2R)-2-phenyl-3-[(3S)-3-pyrrolid…

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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) 1.77 6.17 -89.67 4 3 2 35 275.44 5 ↓
Hi High (pH 8-9.5) 1.77 3.78 -43.46 3 3 1 34 274.432 5 ↓
Lo Low (pH 4.5-6) 1.77 8.47 -198.66 5 3 3 37 276.448 5 ↓

Analogs

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Popular Name: (1S)-1-[4-(aminomethyl)phenyl]-2-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]ethanol (1S)-1-[4-(aminomethyl)phenyl]-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) 0.89 3.35 -84.52 5 4 2 56 291.439 5 ↓
Hi High (pH 8-9.5) 0.89 3.1 -36.82 4 4 1 54 290.431 5 ↓
Hi High (pH 8-9.5) 0.89 3.5 -88.69 5 4 2 56 291.439 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[4-(aminomethyl)phenyl]-2-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]ethanol (1R)-1-[4-(aminomethyl)phenyl]-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) 0.89 3.19 -87.08 5 4 2 56 291.439 5 ↓
Hi High (pH 8-9.5) 0.89 2.93 -36.35 4 4 1 54 290.431 5 ↓
Hi High (pH 8-9.5) 0.89 3.34 -90.52 5 4 2 56 291.439 5 ↓

Analogs

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Popular Name: (2S,3S)-3-phenyl-2-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]butan-1-amine (2S,3S)-3-phenyl-2-[(3S)-3-pyrro…

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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 6.77 -106.2 4 3 2 35 289.467 5 ↓
Hi High (pH 8-9.5) 2.29 4.35 -41.9 3 3 1 34 288.459 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R)-3-phenyl-2-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]butan-1-amine (2S,3R)-3-phenyl-2-[(3S)-3-pyrro…

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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 6.7 -96.53 4 3 2 35 289.467 5 ↓
Hi High (pH 8-9.5) 2.29 4.28 -38.81 3 3 1 34 288.459 5 ↓

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