UCSF
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Analogs

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Popular Name: (2R)-1-(4-fluorophenoxy)-3-[[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]amino]propan-2-ol (2R)-1-(4-fluorophenoxy)-3-[[(1R…

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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) 1.84 2.98 -47.53 3 4 1 49 295.378 6 ↓
Hi High (pH 8-9.5) 1.84 2.05 -5.63 2 4 0 45 294.37 6 ↓
Mid Mid (pH 6-8) 1.84 4.53 -37.32 3 4 1 46 295.378 6 ↓

Analogs

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Popular Name: (2S)-1-(4-fluorophenoxy)-3-[[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]amino]propan-2-ol (2S)-1-(4-fluorophenoxy)-3-[[(1R…

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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) 1.84 3.01 -47.5 3 4 1 49 295.378 6 ↓
Hi High (pH 8-9.5) 1.84 2.02 -5.63 2 4 0 45 294.37 6 ↓
Mid Mid (pH 6-8) 1.84 4.51 -37.34 3 4 1 46 295.378 6 ↓

Analogs

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Popular Name: (2R)-1-(4-fluorophenoxy)-3-[[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]amino]propan-2-ol (2R)-1-(4-fluorophenoxy)-3-[[(1S…

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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) 1.84 2.56 -48.09 3 4 1 49 295.378 6 ↓
Hi High (pH 8-9.5) 1.84 1.39 -6.16 2 4 0 45 294.37 6 ↓
Mid Mid (pH 6-8) 1.84 3.9 -36.95 3 4 1 46 295.378 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-(4-fluorophenoxy)-3-[[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]amino]propan-2-ol (2S)-1-(4-fluorophenoxy)-3-[[(1S…

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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) 1.84 2.59 -47.92 3 4 1 49 295.378 6 ↓
Hi High (pH 8-9.5) 1.84 1.37 -6.21 2 4 0 45 294.37 6 ↓
Mid Mid (pH 6-8) 1.84 3.88 -36.98 3 4 1 46 295.378 6 ↓

Analogs

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Popular Name: (2R)-1-(2-chlorophenoxy)-3-[[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]amino]propan-2-ol (2R)-1-(2-chlorophenoxy)-3-[[(1R…

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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) 2.30 3.47 -46.49 3 4 1 49 311.833 6 ↓
Hi High (pH 8-9.5) 2.30 2.53 -6.89 2 4 0 45 310.825 6 ↓
Mid Mid (pH 6-8) 2.30 5.02 -37.82 3 4 1 46 311.833 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-(2-chlorophenoxy)-3-[[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]amino]propan-2-ol (2S)-1-(2-chlorophenoxy)-3-[[(1R…

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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) 2.30 3.5 -46.47 3 4 1 49 311.833 6 ↓
Hi High (pH 8-9.5) 2.30 2.51 -6.84 2 4 0 45 310.825 6 ↓
Mid Mid (pH 6-8) 2.30 5 -37.77 3 4 1 46 311.833 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-(2-chlorophenoxy)-3-[[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]amino]propan-2-ol (2R)-1-(2-chlorophenoxy)-3-[[(1S…

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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) 2.30 3.05 -47.13 3 4 1 49 311.833 6 ↓
Hi High (pH 8-9.5) 2.30 1.88 -7.44 2 4 0 45 310.825 6 ↓
Mid Mid (pH 6-8) 2.30 4.39 -37.4 3 4 1 46 311.833 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-(2-chlorophenoxy)-3-[[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]amino]propan-2-ol (2S)-1-(2-chlorophenoxy)-3-[[(1S…

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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) 2.30 3.08 -46.93 3 4 1 49 311.833 6 ↓
Hi High (pH 8-9.5) 2.30 1.86 -7.48 2 4 0 45 310.825 6 ↓
Mid Mid (pH 6-8) 2.30 4.37 -37.37 3 4 1 46 311.833 6 ↓

Analogs

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Popular Name: (2R)-1-(4-chlorophenoxy)-3-[[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]amino]propan-2-ol (2R)-1-(4-chlorophenoxy)-3-[[(1R…

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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 3.43 -46.6 3 4 1 49 311.833 6 ↓
Hi High (pH 8-9.5) 2.35 2.5 -5.12 2 4 0 45 310.825 6 ↓
Mid Mid (pH 6-8) 2.35 4.99 -36.68 3 4 1 46 311.833 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-(4-chlorophenoxy)-3-[[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]amino]propan-2-ol (2S)-1-(4-chlorophenoxy)-3-[[(1R…

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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 3.46 -46.59 3 4 1 49 311.833 6 ↓
Hi High (pH 8-9.5) 2.35 2.47 -5.11 2 4 0 45 310.825 6 ↓
Mid Mid (pH 6-8) 2.35 4.96 -36.65 3 4 1 46 311.833 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-(4-chlorophenoxy)-3-[[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]amino]propan-2-ol (2R)-1-(4-chlorophenoxy)-3-[[(1S…

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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 3.01 -47.23 3 4 1 49 311.833 6 ↓
Hi High (pH 8-9.5) 2.35 1.83 -5.62 2 4 0 45 310.825 6 ↓
Mid Mid (pH 6-8) 2.35 4.36 -36.26 3 4 1 46 311.833 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-(4-chlorophenoxy)-3-[[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]amino]propan-2-ol (2S)-1-(4-chlorophenoxy)-3-[[(1S…

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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 3.04 -47.02 3 4 1 49 311.833 6 ↓
Hi High (pH 8-9.5) 2.35 1.82 -5.71 2 4 0 45 310.825 6 ↓
Mid Mid (pH 6-8) 2.35 4.33 -36.3 3 4 1 46 311.833 6 ↓

Analogs

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Popular Name: (2R)-1-(3-chlorophenoxy)-3-[[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]amino]propan-2-ol (2R)-1-(3-chlorophenoxy)-3-[[(1R…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.33 3.43 -44.62 3 4 1 49 311.833 6 ↓
Hi High (pH 8-9.5) 2.33 2.5 -4.88 2 4 0 45 310.825 6 ↓
Mid Mid (pH 6-8) 2.33 4.98 -35.64 3 4 1 46 311.833 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-(3-chlorophenoxy)-3-[[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]amino]propan-2-ol (2S)-1-(3-chlorophenoxy)-3-[[(1R…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.33 3.46 -44.63 3 4 1 49 311.833 6 ↓
Hi High (pH 8-9.5) 2.33 2.47 -4.9 2 4 0 45 310.825 6 ↓
Mid Mid (pH 6-8) 2.33 4.96 -35.63 3 4 1 46 311.833 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-(3-chlorophenoxy)-3-[[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]amino]propan-2-ol (2R)-1-(3-chlorophenoxy)-3-[[(1S…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.33 3.01 -45.26 3 4 1 49 311.833 6 ↓
Hi High (pH 8-9.5) 2.33 1.84 -5.32 2 4 0 45 310.825 6 ↓
Mid Mid (pH 6-8) 2.33 4.35 -35.17 3 4 1 46 311.833 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-(3-chlorophenoxy)-3-[[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]amino]propan-2-ol (2S)-1-(3-chlorophenoxy)-3-[[(1S…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.33 3.04 -45.04 3 4 1 49 311.833 6 ↓
Hi High (pH 8-9.5) 2.33 1.82 -5.36 2 4 0 45 310.825 6 ↓
Mid Mid (pH 6-8) 2.33 4.33 -35.27 3 4 1 46 311.833 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]amino]-3-phenoxy-propan-2-ol (2R)-1-[[(1R,8R)-2,3,5,6,7,8-hex…

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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) 1.67 2.91 -44.82 3 4 1 49 277.388 6 ↓
Hi High (pH 8-9.5) 1.67 1.98 -5.49 2 4 0 45 276.38 6 ↓
Mid Mid (pH 6-8) 1.67 4.46 -36.43 3 4 1 46 277.388 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]amino]-3-phenoxy-propan-2-ol (2S)-1-[[(1R,8R)-2,3,5,6,7,8-hex…

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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) 1.67 2.94 -44.81 3 4 1 49 277.388 6 ↓
Hi High (pH 8-9.5) 1.67 1.95 -5.51 2 4 0 45 276.38 6 ↓
Mid Mid (pH 6-8) 1.67 4.44 -36.37 3 4 1 46 277.388 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]amino]-3-phenoxy-propan-2-ol (2R)-1-[[(1S,8R)-2,3,5,6,7,8-hex…

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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) 1.67 2.49 -45.41 3 4 1 49 277.388 6 ↓
Hi High (pH 8-9.5) 1.67 1.32 -6.06 2 4 0 45 276.38 6 ↓
Mid Mid (pH 6-8) 1.67 3.83 -35.99 3 4 1 46 277.388 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]amino]-3-phenoxy-propan-2-ol (2S)-1-[[(1S,8R)-2,3,5,6,7,8-hex…

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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) 1.67 2.52 -45.26 3 4 1 49 277.388 6 ↓
Hi High (pH 8-9.5) 1.67 1.3 -6.02 2 4 0 45 276.38 6 ↓
Mid Mid (pH 6-8) 1.67 3.81 -36 3 4 1 46 277.388 6 ↓

Analogs

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Popular Name: (2R)-1-(2-fluorophenoxy)-3-[[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]amino]propan-2-ol (2R)-1-(2-fluorophenoxy)-3-[[(1R…

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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) 1.79 2.99 -47.86 3 4 1 49 295.378 6 ↓
Hi High (pH 8-9.5) 1.79 2.05 -8.34 2 4 0 45 294.37 6 ↓
Mid Mid (pH 6-8) 1.79 4.54 -39.35 3 4 1 46 295.378 6 ↓

Analogs

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Popular Name: (2S)-1-(2-fluorophenoxy)-3-[[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]amino]propan-2-ol (2S)-1-(2-fluorophenoxy)-3-[[(1R…

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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) 1.79 3.02 -47.85 3 4 1 49 295.378 6 ↓
Hi High (pH 8-9.5) 1.79 2.03 -8.33 2 4 0 45 294.37 6 ↓
Mid Mid (pH 6-8) 1.79 4.52 -39.33 3 4 1 46 295.378 6 ↓

Analogs

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Popular Name: (2R)-1-(2-fluorophenoxy)-3-[[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]amino]propan-2-ol (2R)-1-(2-fluorophenoxy)-3-[[(1S…

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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) 1.79 2.57 -48.51 3 4 1 49 295.378 6 ↓
Hi High (pH 8-9.5) 1.79 1.39 -9.05 2 4 0 45 294.37 6 ↓
Mid Mid (pH 6-8) 1.79 3.91 -38.97 3 4 1 46 295.378 6 ↓

Analogs

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Popular Name: (2S)-1-(2-fluorophenoxy)-3-[[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]amino]propan-2-ol (2S)-1-(2-fluorophenoxy)-3-[[(1S…

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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) 1.79 2.6 -48.33 3 4 1 49 295.378 6 ↓
Hi High (pH 8-9.5) 1.79 1.37 -9.04 2 4 0 45 294.37 6 ↓
Mid Mid (pH 6-8) 1.79 3.89 -38.96 3 4 1 46 295.378 6 ↓

Analogs

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Popular Name: (2R)-1-(4-bromophenoxy)-3-[[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]amino]propan-2-ol (2R)-1-(4-bromophenoxy)-3-[[(1R,…

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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 3.54 -46.69 3 4 1 49 356.284 6 ↓
Hi High (pH 8-9.5) 2.48 2.6 -5.07 2 4 0 45 355.276 6 ↓
Mid Mid (pH 6-8) 2.48 5.09 -36.6 3 4 1 46 356.284 6 ↓

Analogs

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Popular Name: (2S)-1-(4-bromophenoxy)-3-[[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]amino]propan-2-ol (2S)-1-(4-bromophenoxy)-3-[[(1R,…

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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 3.57 -46.74 3 4 1 49 356.284 6 ↓
Hi High (pH 8-9.5) 2.48 2.58 -5.07 2 4 0 45 355.276 6 ↓
Mid Mid (pH 6-8) 2.48 5.07 -36.67 3 4 1 46 356.284 6 ↓

Analogs

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Popular Name: (2R)-1-(4-bromophenoxy)-3-[[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]amino]propan-2-ol (2R)-1-(4-bromophenoxy)-3-[[(1S,…

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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 3.12 -47.32 3 4 1 49 356.284 6 ↓
Hi High (pH 8-9.5) 2.48 1.94 -5.6 2 4 0 45 355.276 6 ↓
Mid Mid (pH 6-8) 2.48 4.46 -36.23 3 4 1 46 356.284 6 ↓

Analogs

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Popular Name: (2S)-1-(4-bromophenoxy)-3-[[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]amino]propan-2-ol (2S)-1-(4-bromophenoxy)-3-[[(1S,…

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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 3.15 -47.11 3 4 1 49 356.284 6 ↓
Hi High (pH 8-9.5) 2.48 1.92 -5.63 2 4 0 45 355.276 6 ↓
Mid Mid (pH 6-8) 2.48 4.44 -36.33 3 4 1 46 356.284 6 ↓

Analogs

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Popular Name: (2R)-1-[[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]amino]-3-(4-methylphenoxy)propan-2-ol (2R)-1-[[(1R,8R)-2,3,5,6,7,8-hex…

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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) 2.12 3.59 -44.83 3 4 1 49 291.415 6 ↓
Hi High (pH 8-9.5) 2.12 2.65 -5.48 2 4 0 45 290.407 6 ↓
Mid Mid (pH 6-8) 2.12 5.14 -36.32 3 4 1 46 291.415 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]amino]-3-(4-methylphenoxy)propan-2-ol (2S)-1-[[(1R,8R)-2,3,5,6,7,8-hex…

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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) 2.12 3.62 -44.89 3 4 1 49 291.415 6 ↓
Hi High (pH 8-9.5) 2.12 2.63 -5.46 2 4 0 45 290.407 6 ↓
Mid Mid (pH 6-8) 2.12 5.12 -36.3 3 4 1 46 291.415 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]amino]-3-(4-methylphenoxy)propan-2-ol (2R)-1-[[(1S,8R)-2,3,5,6,7,8-hex…

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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) 2.12 3.17 -45.4 3 4 1 49 291.415 6 ↓
Hi High (pH 8-9.5) 2.12 1.99 -6 2 4 0 45 290.407 6 ↓
Mid Mid (pH 6-8) 2.12 4.51 -35.97 3 4 1 46 291.415 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]amino]-3-(4-methylphenoxy)propan-2-ol (2S)-1-[[(1S,8R)-2,3,5,6,7,8-hex…

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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) 2.12 3.2 -45.27 3 4 1 49 291.415 6 ↓
Hi High (pH 8-9.5) 2.12 1.98 -6.02 2 4 0 45 290.407 6 ↓
Mid Mid (pH 6-8) 2.12 4.49 -35.95 3 4 1 46 291.415 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]amino]-3-(3-methylphenoxy)propan-2-ol (2R)-1-[[(1R,8R)-2,3,5,6,7,8-hex…

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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) 2.10 3.59 -44.88 3 4 1 49 291.415 6 ↓
Hi High (pH 8-9.5) 2.10 2.65 -5.64 2 4 0 45 290.407 6 ↓
Mid Mid (pH 6-8) 2.10 5.14 -36.47 3 4 1 46 291.415 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]amino]-3-(3-methylphenoxy)propan-2-ol (2S)-1-[[(1R,8R)-2,3,5,6,7,8-hex…

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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) 2.10 3.62 -44.92 3 4 1 49 291.415 6 ↓
Hi High (pH 8-9.5) 2.10 2.63 -5.67 2 4 0 45 290.407 6 ↓
Mid Mid (pH 6-8) 2.10 5.12 -36.5 3 4 1 46 291.415 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]amino]-3-(3-methylphenoxy)propan-2-ol (2R)-1-[[(1S,8R)-2,3,5,6,7,8-hex…

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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) 2.10 3.17 -45.47 3 4 1 49 291.415 6 ↓
Hi High (pH 8-9.5) 2.10 1.99 -6.15 2 4 0 45 290.407 6 ↓
Mid Mid (pH 6-8) 2.10 4.51 -36.1 3 4 1 46 291.415 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]amino]-3-(3-methylphenoxy)propan-2-ol (2S)-1-[[(1S,8R)-2,3,5,6,7,8-hex…

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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) 2.10 3.2 -45.29 3 4 1 49 291.415 6 ↓
Hi High (pH 8-9.5) 2.10 1.98 -6.2 2 4 0 45 290.407 6 ↓
Mid Mid (pH 6-8) 2.10 4.49 -36.11 3 4 1 46 291.415 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]amino]-3-(2-methylphenoxy)propan-2-ol (2R)-1-[[(1R,8R)-2,3,5,6,7,8-hex…

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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) 2.07 3.66 -44.8 3 4 1 49 291.415 6 ↓
Hi High (pH 8-9.5) 2.07 2.73 -5.41 2 4 0 45 290.407 6 ↓
Mid Mid (pH 6-8) 2.07 5.21 -36.22 3 4 1 46 291.415 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]amino]-3-(2-methylphenoxy)propan-2-ol (2S)-1-[[(1R,8R)-2,3,5,6,7,8-hex…

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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) 2.07 3.69 -44.76 3 4 1 49 291.415 6 ↓
Hi High (pH 8-9.5) 2.07 2.7 -5.36 2 4 0 45 290.407 6 ↓
Mid Mid (pH 6-8) 2.07 5.19 -36.12 3 4 1 46 291.415 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]amino]-3-(2-methylphenoxy)propan-2-ol (2R)-1-[[(1S,8R)-2,3,5,6,7,8-hex…

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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) 2.07 3.24 -45.41 3 4 1 49 291.415 6 ↓
Hi High (pH 8-9.5) 2.07 2.06 -5.9 2 4 0 45 290.407 6 ↓
Mid Mid (pH 6-8) 2.07 4.58 -35.75 3 4 1 46 291.415 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]amino]-3-(2-methylphenoxy)propan-2-ol (2S)-1-[[(1S,8R)-2,3,5,6,7,8-hex…

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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) 2.07 3.27 -45.24 3 4 1 49 291.415 6 ↓
Hi High (pH 8-9.5) 2.07 2.05 -5.88 2 4 0 45 290.407 6 ↓
Mid Mid (pH 6-8) 2.07 4.56 -35.83 3 4 1 46 291.415 6 ↓

Analogs

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Popular Name: (2R)-1-(3-bromophenoxy)-3-[[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]amino]propan-2-ol (2R)-1-(3-bromophenoxy)-3-[[(1R,…

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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 3.54 -44.52 3 4 1 49 356.284 6 ↓
Hi High (pH 8-9.5) 2.46 2.6 -4.77 2 4 0 45 355.276 6 ↓
Mid Mid (pH 6-8) 2.46 5.09 -35.58 3 4 1 46 356.284 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-(3-bromophenoxy)-3-[[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]amino]propan-2-ol (2S)-1-(3-bromophenoxy)-3-[[(1R,…

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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 3.57 -44.59 3 4 1 49 356.284 6 ↓
Hi High (pH 8-9.5) 2.46 2.58 -4.81 2 4 0 45 355.276 6 ↓
Mid Mid (pH 6-8) 2.46 5.07 -35.56 3 4 1 46 356.284 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-(3-bromophenoxy)-3-[[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]amino]propan-2-ol (2R)-1-(3-bromophenoxy)-3-[[(1S,…

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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 3.12 -45.17 3 4 1 49 356.284 6 ↓
Hi High (pH 8-9.5) 2.46 1.95 -5.23 2 4 0 45 355.276 6 ↓
Mid Mid (pH 6-8) 2.46 4.46 -35.14 3 4 1 46 356.284 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-(3-bromophenoxy)-3-[[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]amino]propan-2-ol (2S)-1-(3-bromophenoxy)-3-[[(1S,…

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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 3.15 -45.01 3 4 1 49 356.284 6 ↓
Hi High (pH 8-9.5) 2.46 1.92 -5.3 2 4 0 45 355.276 6 ↓
Mid Mid (pH 6-8) 2.46 4.44 -35.25 3 4 1 46 356.284 6 ↓

Parameters Provided:

ring.id = 588982
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 = 588982 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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