UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

44686667
44686667
44686669
44686669
44686670
44686670
44686672
44686672

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,8aR)-N-[(1S)-2-(2-methoxyphenyl)-1-methyl-ethyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine (1R,8aR)-N-[(1S)-2-(2-methoxyphe…

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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) 3.29 8.36 -30.7 2 3 1 26 289.443 5 ↓
Hi High (pH 8-9.5) 3.29 6.11 -3.27 1 3 0 24 288.435 5 ↓
Lo Low (pH 4.5-6) 3.29 9.4 -104.1 3 3 2 30 290.451 5 ↓

Analogs

44686667
44686667
44686669
44686669
44686670
44686670
44686672
44686672

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,8aR)-N-[(1R)-2-(2-methoxyphenyl)-1-methyl-ethyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine (1R,8aR)-N-[(1R)-2-(2-methoxyphe…

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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) 3.29 9.31 -29.98 2 3 1 26 289.443 5 ↓
Hi High (pH 8-9.5) 3.29 7.06 -2.18 1 3 0 24 288.435 5 ↓
Lo Low (pH 4.5-6) 3.29 10.03 -96.06 3 3 2 30 290.451 5 ↓

Analogs

44686667
44686667
44686669
44686669
44686670
44686670
44686672
44686672

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,8aR)-N-[(1S)-2-(2-methoxyphenyl)-1-methyl-ethyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine (1S,8aR)-N-[(1S)-2-(2-methoxyphe…

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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) 3.29 8.31 -30.6 2 3 1 26 289.443 5 ↓
Hi High (pH 8-9.5) 3.29 6.06 -2.69 1 3 0 24 288.435 5 ↓
Lo Low (pH 4.5-6) 3.29 9.29 -101.33 3 3 2 30 290.451 5 ↓

Analogs

44686667
44686667
44686669
44686669
44686670
44686670
44686672
44686672

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,8aR)-N-[(1R)-2-(2-methoxyphenyl)-1-methyl-ethyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine (1S,8aR)-N-[(1R)-2-(2-methoxyphe…

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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) 3.29 9 -30.99 2 3 1 26 289.443 5 ↓
Hi High (pH 8-9.5) 3.29 6.75 -2.39 1 3 0 24 288.435 5 ↓
Lo Low (pH 4.5-6) 3.29 9.61 -95.76 3 3 2 30 290.451 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(1S)-2-[[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]amino]-1-hydroxy-ethyl]benzonitrile 4-[(1S)-2-[[(1R,8aR)-1,2,3,5,6,7…

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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) 1.71 4.71 -50.11 3 4 1 64 286.399 4 ↓
Hi High (pH 8-9.5) 1.71 3.48 -6.8 2 4 0 59 285.391 4 ↓
Mid Mid (pH 6-8) 1.71 5.73 -37.14 3 4 1 60 286.399 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(1R)-2-[[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]amino]-1-hydroxy-ethyl]benzonitrile 4-[(1R)-2-[[(1R,8aR)-1,2,3,5,6,7…

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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) 1.71 4.77 -50.4 3 4 1 64 286.399 4 ↓
Hi High (pH 8-9.5) 1.71 3.46 -6.95 2 4 0 59 285.391 4 ↓
Mid Mid (pH 6-8) 1.71 5.71 -37.29 3 4 1 60 286.399 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(1S)-2-[[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]amino]-1-hydroxy-ethyl]benzonitrile 4-[(1S)-2-[[(1S,8aR)-1,2,3,5,6,7…

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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) 1.71 4.41 -52.85 3 4 1 64 286.399 4 ↓
Hi High (pH 8-9.5) 1.71 3.29 -6.69 2 4 0 59 285.391 4 ↓
Mid Mid (pH 6-8) 1.71 5.55 -38.23 3 4 1 60 286.399 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(1R)-2-[[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]amino]-1-hydroxy-ethyl]benzonitrile 4-[(1R)-2-[[(1S,8aR)-1,2,3,5,6,7…

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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) 1.71 4.49 -52.62 3 4 1 64 286.399 4 ↓
Hi High (pH 8-9.5) 1.71 3.28 -6.81 2 4 0 59 285.391 4 ↓
Mid Mid (pH 6-8) 1.71 5.54 -38.4 3 4 1 60 286.399 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-2-[[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]amino]-1-(4-fluorophenyl)ethanol (1S)-2-[[(1R,8aR)-1,2,3,5,6,7,8,…

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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 4.39 -44.68 3 3 1 40 279.379 4 ↓
Hi High (pH 8-9.5) 2.12 3.15 -4.35 2 3 0 35 278.371 4 ↓
Mid Mid (pH 6-8) 2.12 5.41 -33.8 3 3 1 37 279.379 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-2-[[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]amino]-1-(4-fluorophenyl)ethanol (1R)-2-[[(1R,8aR)-1,2,3,5,6,7,8,…

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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 4.47 -44.92 3 3 1 40 279.379 4 ↓
Hi High (pH 8-9.5) 2.12 3.14 -4.48 2 3 0 35 278.371 4 ↓
Mid Mid (pH 6-8) 2.12 5.4 -33.93 3 3 1 37 279.379 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-2-[[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]amino]-1-(4-fluorophenyl)ethanol (1S)-2-[[(1S,8aR)-1,2,3,5,6,7,8,…

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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 4.1 -47.39 3 3 1 40 279.379 4 ↓
Hi High (pH 8-9.5) 2.12 2.97 -4.17 2 3 0 35 278.371 4 ↓
Mid Mid (pH 6-8) 2.12 5.23 -34.87 3 3 1 37 279.379 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-2-[[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]amino]-1-(4-fluorophenyl)ethanol (1R)-2-[[(1S,8aR)-1,2,3,5,6,7,8,…

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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 4.17 -47.2 3 3 1 40 279.379 4 ↓
Hi High (pH 8-9.5) 2.12 2.97 -4.31 2 3 0 35 278.371 4 ↓
Mid Mid (pH 6-8) 2.12 5.22 -35.05 3 3 1 37 279.379 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-2-[[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]amino]-1-(3-bromophenyl)ethanol (1S)-2-[[(1R,8aR)-1,2,3,5,6,7,8,…

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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) 2.74 4.94 -41.78 3 3 1 40 340.285 4 ↓
Hi High (pH 8-9.5) 2.74 3.7 -3.4 2 3 0 35 339.277 4 ↓
Mid Mid (pH 6-8) 2.74 5.95 -32.18 3 3 1 37 340.285 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-2-[[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]amino]-1-(3-bromophenyl)ethanol (1R)-2-[[(1R,8aR)-1,2,3,5,6,7,8,…

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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) 2.74 5.01 -42.45 3 3 1 40 340.285 4 ↓
Hi High (pH 8-9.5) 2.74 3.69 -3.86 2 3 0 35 339.277 4 ↓
Mid Mid (pH 6-8) 2.74 5.94 -32.24 3 3 1 37 340.285 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-2-[[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]amino]-1-(3-bromophenyl)ethanol (1S)-2-[[(1S,8aR)-1,2,3,5,6,7,8,…

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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) 2.74 4.63 -44.67 3 3 1 40 340.285 4 ↓
Hi High (pH 8-9.5) 2.74 3.51 -3.15 2 3 0 35 339.277 4 ↓
Mid Mid (pH 6-8) 2.74 5.77 -32.97 3 3 1 37 340.285 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-2-[[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]amino]-1-(3-bromophenyl)ethanol (1R)-2-[[(1S,8aR)-1,2,3,5,6,7,8,…

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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) 2.74 4.72 -44.54 3 3 1 40 340.285 4 ↓
Hi High (pH 8-9.5) 2.74 3.51 -3.55 2 3 0 35 339.277 4 ↓
Mid Mid (pH 6-8) 2.74 5.77 -33.71 3 3 1 37 340.285 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-2-[[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]amino]-1-(2-fluorophenyl)ethanol (1S)-2-[[(1R,8aR)-1,2,3,5,6,7,8,…

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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 4.41 -38.25 3 3 1 40 279.379 4 ↓
Hi High (pH 8-9.5) 2.07 3.19 -5.41 2 3 0 35 278.371 4 ↓
Mid Mid (pH 6-8) 2.07 5.44 -31.59 3 3 1 37 279.379 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-2-[[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]amino]-1-(2-fluorophenyl)ethanol (1R)-2-[[(1R,8aR)-1,2,3,5,6,7,8,…

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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 4.47 -37.77 3 3 1 40 279.379 4 ↓
Hi High (pH 8-9.5) 2.07 3.15 -4.52 2 3 0 35 278.371 4 ↓
Mid Mid (pH 6-8) 2.07 5.4 -31.84 3 3 1 37 279.379 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-2-[[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]amino]-1-(2-fluorophenyl)ethanol (1S)-2-[[(1S,8aR)-1,2,3,5,6,7,8,…

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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 4.12 -40.19 3 3 1 40 279.379 4 ↓
Hi High (pH 8-9.5) 2.07 3 -4.83 2 3 0 35 278.371 4 ↓
Mid Mid (pH 6-8) 2.07 5.26 -33.45 3 3 1 37 279.379 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-2-[[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]amino]-1-(2-fluorophenyl)ethanol (1R)-2-[[(1S,8aR)-1,2,3,5,6,7,8,…

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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 4.18 -40.18 3 3 1 40 279.379 4 ↓
Hi High (pH 8-9.5) 2.07 2.98 -4.18 2 3 0 35 278.371 4 ↓
Mid Mid (pH 6-8) 2.07 5.23 -32.46 3 3 1 37 279.379 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-2-[[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]amino]-1-(4-chlorophenyl)ethanol (1S)-2-[[(1R,8aR)-1,2,3,5,6,7,8,…

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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) 2.63 4.84 -43.52 3 3 1 40 295.834 4 ↓
Hi High (pH 8-9.5) 2.63 3.61 -3.74 2 3 0 35 294.826 4 ↓
Mid Mid (pH 6-8) 2.63 5.86 -32.9 3 3 1 37 295.834 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-2-[[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]amino]-1-(4-chlorophenyl)ethanol (1R)-2-[[(1R,8aR)-1,2,3,5,6,7,8,…

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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) 2.63 4.92 -43.83 3 3 1 40 295.834 4 ↓
Hi High (pH 8-9.5) 2.63 3.6 -3.83 2 3 0 35 294.826 4 ↓
Mid Mid (pH 6-8) 2.63 5.85 -33.08 3 3 1 37 295.834 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-2-[[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]amino]-1-(4-chlorophenyl)ethanol (1S)-2-[[(1S,8aR)-1,2,3,5,6,7,8,…

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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) 2.63 4.54 -46.24 3 3 1 40 295.834 4 ↓
Hi High (pH 8-9.5) 2.63 3.42 -3.52 2 3 0 35 294.826 4 ↓
Mid Mid (pH 6-8) 2.63 5.68 -34.1 3 3 1 37 295.834 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-2-[[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]amino]-1-(4-chlorophenyl)ethanol (1R)-2-[[(1S,8aR)-1,2,3,5,6,7,8,…

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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) 2.63 4.63 -45.97 3 3 1 40 295.834 4 ↓
Hi High (pH 8-9.5) 2.63 3.42 -3.63 2 3 0 35 294.826 4 ↓
Mid Mid (pH 6-8) 2.63 5.68 -34.17 3 3 1 37 295.834 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-2-[[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]amino]-1-(2-chlorophenyl)ethanol (1S)-2-[[(1R,8aR)-1,2,3,5,6,7,8,…

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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 4.8 -37.39 3 3 1 40 295.834 4 ↓
Hi High (pH 8-9.5) 2.58 3.56 -4.48 2 3 0 35 294.826 4 ↓
Mid Mid (pH 6-8) 2.58 5.82 -31.01 3 3 1 37 295.834 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-2-[[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]amino]-1-(2-chlorophenyl)ethanol (1R)-2-[[(1R,8aR)-1,2,3,5,6,7,8,…

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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 4.85 -36.95 3 3 1 40 295.834 4 ↓
Hi High (pH 8-9.5) 2.58 3.52 -3.89 2 3 0 35 294.826 4 ↓
Mid Mid (pH 6-8) 2.58 5.78 -31.22 3 3 1 37 295.834 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-2-[[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]amino]-1-(2-chlorophenyl)ethanol (1S)-2-[[(1S,8aR)-1,2,3,5,6,7,8,…

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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 4.5 -39.36 3 3 1 40 295.834 4 ↓
Hi High (pH 8-9.5) 2.58 3.37 -4.08 2 3 0 35 294.826 4 ↓
Mid Mid (pH 6-8) 2.58 5.63 -32.76 3 3 1 37 295.834 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-2-[[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]amino]-1-(2-chlorophenyl)ethanol (1R)-2-[[(1S,8aR)-1,2,3,5,6,7,8,…

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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 4.55 -39.32 3 3 1 40 295.834 4 ↓
Hi High (pH 8-9.5) 2.58 3.35 -3.57 2 3 0 35 294.826 4 ↓
Mid Mid (pH 6-8) 2.58 5.61 -32.01 3 3 1 37 295.834 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-2-[[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]amino]-1-(2,5-dichlorophenyl)ethanol (1S)-2-[[(1R,8aR)-1,2,3,5,6,7,8,…

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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) 3.24 5.31 -38.63 3 3 1 40 330.279 4 ↓
Hi High (pH 8-9.5) 3.24 4.07 -3.4 2 3 0 35 329.271 4 ↓
Mid Mid (pH 6-8) 3.24 6.33 -31.11 3 3 1 37 330.279 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-2-[[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]amino]-1-(2,5-dichlorophenyl)ethanol (1R)-2-[[(1R,8aR)-1,2,3,5,6,7,8,…

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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) 3.24 5.36 -38.41 3 3 1 40 330.279 4 ↓
Hi High (pH 8-9.5) 3.24 4.04 -3.11 2 3 0 35 329.271 4 ↓
Mid Mid (pH 6-8) 3.24 6.3 -31.19 3 3 1 37 330.279 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-2-[[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]amino]-1-(2,5-dichlorophenyl)ethanol (1S)-2-[[(1S,8aR)-1,2,3,5,6,7,8,…

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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) 3.24 5.01 -40.84 3 3 1 40 330.279 4 ↓
Hi High (pH 8-9.5) 3.24 3.88 -3.07 2 3 0 35 329.271 4 ↓
Mid Mid (pH 6-8) 3.24 6.14 -32.53 3 3 1 37 330.279 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-2-[[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]amino]-1-(2,5-dichlorophenyl)ethanol (1R)-2-[[(1S,8aR)-1,2,3,5,6,7,8,…

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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) 3.24 5.06 -40.84 3 3 1 40 330.279 4 ↓
Hi High (pH 8-9.5) 3.24 3.87 -2.83 2 3 0 35 329.271 4 ↓
Mid Mid (pH 6-8) 3.24 6.13 -32.19 3 3 1 37 330.279 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-2-[[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]amino]-1-(2,4-difluorophenyl)ethanol (1S)-2-[[(1R,8aR)-1,2,3,5,6,7,8,…

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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) 2.21 4.47 -42.43 3 3 1 40 297.369 4 ↓
Hi High (pH 8-9.5) 2.21 3.25 -5.19 2 3 0 35 296.361 4 ↓
Mid Mid (pH 6-8) 2.21 5.51 -33.05 3 3 1 37 297.369 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-2-[[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]amino]-1-(2,4-difluorophenyl)ethanol (1R)-2-[[(1R,8aR)-1,2,3,5,6,7,8,…

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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) 2.21 4.53 -41.95 3 3 1 40 297.369 4 ↓
Hi High (pH 8-9.5) 2.21 3.22 -4.35 2 3 0 35 296.361 4 ↓
Mid Mid (pH 6-8) 2.21 5.47 -33.42 3 3 1 37 297.369 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-2-[[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]amino]-1-(2,4-difluorophenyl)ethanol (1S)-2-[[(1S,8aR)-1,2,3,5,6,7,8,…

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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) 2.21 4.18 -44.52 3 3 1 40 297.369 4 ↓
Hi High (pH 8-9.5) 2.21 3.07 -4.77 2 3 0 35 296.361 4 ↓
Mid Mid (pH 6-8) 2.21 5.33 -34.87 3 3 1 37 297.369 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-2-[[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]amino]-1-(2,4-difluorophenyl)ethanol (1R)-2-[[(1S,8aR)-1,2,3,5,6,7,8,…

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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) 2.21 4.24 -44.57 3 3 1 40 297.369 4 ↓
Hi High (pH 8-9.5) 2.21 3.04 -4.2 2 3 0 35 296.361 4 ↓
Mid Mid (pH 6-8) 2.21 5.3 -33.95 3 3 1 37 297.369 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-2-[[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]amino]-1-(2,5-difluorophenyl)ethanol (1S)-2-[[(1R,8aR)-1,2,3,5,6,7,8,…

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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) 2.21 4.47 -40.08 3 3 1 40 297.369 4 ↓
Hi High (pH 8-9.5) 2.21 3.24 -4.24 2 3 0 35 296.361 4 ↓
Mid Mid (pH 6-8) 2.21 5.5 -31.77 3 3 1 37 297.369 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-2-[[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]amino]-1-(2,5-difluorophenyl)ethanol (1R)-2-[[(1R,8aR)-1,2,3,5,6,7,8,…

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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) 2.21 4.52 -39.89 3 3 1 40 297.369 4 ↓
Hi High (pH 8-9.5) 2.21 3.21 -3.89 2 3 0 35 296.361 4 ↓
Mid Mid (pH 6-8) 2.21 5.46 -31.85 3 3 1 37 297.369 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-2-[[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]amino]-1-(2,5-difluorophenyl)ethanol (1S)-2-[[(1S,8aR)-1,2,3,5,6,7,8,…

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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) 2.21 4.17 -42.4 3 3 1 40 297.369 4 ↓
Hi High (pH 8-9.5) 2.21 3.06 -3.92 2 3 0 35 296.361 4 ↓
Mid Mid (pH 6-8) 2.21 5.32 -33.29 3 3 1 37 297.369 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-2-[[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]amino]-1-(2,5-difluorophenyl)ethanol (1R)-2-[[(1S,8aR)-1,2,3,5,6,7,8,…

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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) 2.21 4.24 -42.28 3 3 1 40 297.369 4 ↓
Hi High (pH 8-9.5) 2.21 3.03 -3.56 2 3 0 35 296.361 4 ↓
Mid Mid (pH 6-8) 2.21 5.29 -32.8 3 3 1 37 297.369 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-2-[[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]amino]-1-(3-fluorophenyl)ethanol (1S)-2-[[(1R,8aR)-1,2,3,5,6,7,8,…

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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 4.39 -42.84 3 3 1 40 279.379 4 ↓
Hi High (pH 8-9.5) 2.10 3.15 -4.03 2 3 0 35 278.371 4 ↓
Mid Mid (pH 6-8) 2.10 5.41 -33.02 3 3 1 37 279.379 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-2-[[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]amino]-1-(3-fluorophenyl)ethanol (1R)-2-[[(1R,8aR)-1,2,3,5,6,7,8,…

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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 4.47 -43.54 3 3 1 40 279.379 4 ↓
Hi High (pH 8-9.5) 2.10 3.14 -4.55 2 3 0 35 278.371 4 ↓
Mid Mid (pH 6-8) 2.10 5.4 -33.09 3 3 1 37 279.379 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-2-[[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]amino]-1-(3-fluorophenyl)ethanol (1S)-2-[[(1S,8aR)-1,2,3,5,6,7,8,…

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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 4.09 -45.67 3 3 1 40 279.379 4 ↓
Hi High (pH 8-9.5) 2.10 2.97 -3.8 2 3 0 35 278.371 4 ↓
Mid Mid (pH 6-8) 2.10 5.23 -33.75 3 3 1 37 279.379 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-2-[[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]amino]-1-(3-fluorophenyl)ethanol (1R)-2-[[(1S,8aR)-1,2,3,5,6,7,8,…

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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 4.17 -45.55 3 3 1 40 279.379 4 ↓
Hi High (pH 8-9.5) 2.10 2.97 -4.34 2 3 0 35 278.371 4 ↓
Mid Mid (pH 6-8) 2.10 5.23 -34.52 3 3 1 37 279.379 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-2-[[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]amino]-1-(4-methoxyphenyl)ethanol (1S)-2-[[(1R,8aR)-1,2,3,5,6,7,8,…

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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) 2.01 3.61 -42.45 3 4 1 49 291.415 5 ↓
Hi High (pH 8-9.5) 2.01 2.39 -4.95 2 4 0 45 290.407 5 ↓
Mid Mid (pH 6-8) 2.01 4.63 -33.36 3 4 1 46 291.415 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-2-[[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]amino]-1-(4-methoxyphenyl)ethanol (1R)-2-[[(1R,8aR)-1,2,3,5,6,7,8,…

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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) 2.01 3.7 -42.85 3 4 1 49 291.415 5 ↓
Hi High (pH 8-9.5) 2.01 2.38 -5.1 2 4 0 45 290.407 5 ↓
Mid Mid (pH 6-8) 2.01 4.63 -33.45 3 4 1 46 291.415 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-2-[[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]amino]-1-(4-methoxyphenyl)ethanol (1S)-2-[[(1S,8aR)-1,2,3,5,6,7,8,…

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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) 2.01 3.31 -45.19 3 4 1 49 291.415 5 ↓
Hi High (pH 8-9.5) 2.01 2.2 -4.69 2 4 0 45 290.407 5 ↓
Mid Mid (pH 6-8) 2.01 4.45 -34.5 3 4 1 46 291.415 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-2-[[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]amino]-1-(4-methoxyphenyl)ethanol (1R)-2-[[(1S,8aR)-1,2,3,5,6,7,8,…

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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) 2.01 3.41 -45 3 4 1 49 291.415 5 ↓
Hi High (pH 8-9.5) 2.01 2.21 -4.83 2 4 0 45 290.407 5 ↓
Mid Mid (pH 6-8) 2.01 4.46 -34.69 3 4 1 46 291.415 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-2-[[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]amino]-1-(3,4-difluorophenyl)ethanol (1S)-2-[[(1R,8aR)-1,2,3,5,6,7,8,…

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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) 2.21 4.44 -48.49 3 3 1 40 297.369 4 ↓
Hi High (pH 8-9.5) 2.21 3.21 -5.55 2 3 0 35 296.361 4 ↓
Mid Mid (pH 6-8) 2.21 5.46 -36.2 3 3 1 37 297.369 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-2-[[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]amino]-1-(3,4-difluorophenyl)ethanol (1R)-2-[[(1R,8aR)-1,2,3,5,6,7,8,…

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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) 2.21 4.52 -49.26 3 3 1 40 297.369 4 ↓
Hi High (pH 8-9.5) 2.21 3.2 -6.21 2 3 0 35 296.361 4 ↓
Mid Mid (pH 6-8) 2.21 5.45 -36.29 3 3 1 37 297.369 4 ↓

Parameters Provided:

ring.id = 557753
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 = 557753 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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