UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,8R)-N-[(1S)-2-(2-methoxyphenyl)-1-methyl-ethyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine (1R,8R)-N-[(1S)-2-(2-methoxyphen…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.78 7.82 -32.07 2 3 1 26 275.416 5 ↓
Lo Low (pH 4.5-6) 2.78 5.84 -33.8 2 3 1 29 275.416 5 ↓
Lo Low (pH 4.5-6) 2.78 8.32 -97.9 3 3 2 30 276.424 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,8R)-N-[(1R)-2-(2-methoxyphenyl)-1-methyl-ethyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine (1R,8R)-N-[(1R)-2-(2-methoxyphen…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.78 8.77 -31.69 2 3 1 26 275.416 5 ↓
Lo Low (pH 4.5-6) 2.78 6.72 -30.32 2 3 1 29 275.416 5 ↓
Lo Low (pH 4.5-6) 2.78 9.19 -95.25 3 3 2 30 276.424 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,8R)-N-[(1S)-2-(2-methoxyphenyl)-1-methyl-ethyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine (1S,8R)-N-[(1S)-2-(2-methoxyphen…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.78 7.33 -31.35 2 3 1 26 275.416 5 ↓
Lo Low (pH 4.5-6) 2.78 5.82 -35.31 2 3 1 29 275.416 5 ↓
Lo Low (pH 4.5-6) 2.78 8.33 -100.33 3 3 2 30 276.424 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,8R)-N-[(1R)-2-(2-methoxyphenyl)-1-methyl-ethyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine (1S,8R)-N-[(1R)-2-(2-methoxyphen…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.78 8.02 -31.81 2 3 1 26 275.416 5 ↓
Lo Low (pH 4.5-6) 2.78 6.19 -30.87 2 3 1 29 275.416 5 ↓
Lo Low (pH 4.5-6) 2.78 8.69 -96.76 3 3 2 30 276.424 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.21 3.64 -51.94 3 4 1 64 272.372 4 ↓
Hi High (pH 8-9.5) 1.21 2.71 -6.7 2 4 0 59 271.364 4 ↓
Mid Mid (pH 6-8) 1.21 5.2 -38.9 3 4 1 60 272.372 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.21 3.68 -51.96 3 4 1 64 272.372 4 ↓
Hi High (pH 8-9.5) 1.21 2.69 -6.78 2 4 0 59 271.364 4 ↓
Mid Mid (pH 6-8) 1.21 5.18 -39.09 3 4 1 60 272.372 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.21 3.22 -52.52 3 4 1 64 272.372 4 ↓
Hi High (pH 8-9.5) 1.21 2.05 -6.94 2 4 0 59 271.364 4 ↓
Mid Mid (pH 6-8) 1.21 4.57 -38.57 3 4 1 60 272.372 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.21 3.27 -52.3 3 4 1 64 272.372 4 ↓
Hi High (pH 8-9.5) 1.21 2.04 -6.98 2 4 0 59 271.364 4 ↓
Mid Mid (pH 6-8) 1.21 4.55 -38.74 3 4 1 60 272.372 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.61 3.31 -46.54 3 3 1 40 265.352 4 ↓
Hi High (pH 8-9.5) 1.61 2.39 -4.17 2 3 0 35 264.344 4 ↓
Mid Mid (pH 6-8) 1.61 4.87 -35.65 3 3 1 37 265.352 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.61 3.37 -46.58 3 3 1 40 265.352 4 ↓
Hi High (pH 8-9.5) 1.61 2.38 -4.31 2 3 0 35 264.344 4 ↓
Mid Mid (pH 6-8) 1.61 4.86 -35.84 3 3 1 37 265.352 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.61 2.89 -47.06 3 3 1 40 265.352 4 ↓
Hi High (pH 8-9.5) 1.61 1.73 -4.38 2 3 0 35 264.344 4 ↓
Mid Mid (pH 6-8) 1.61 4.24 -35.43 3 3 1 37 265.352 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.61 2.96 -46.83 3 3 1 40 265.352 4 ↓
Hi High (pH 8-9.5) 1.61 1.72 -4.52 2 3 0 35 264.344 4 ↓
Mid Mid (pH 6-8) 1.61 4.23 -35.51 3 3 1 37 265.352 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.23 3.86 -43.81 3 3 1 40 326.258 4 ↓
Hi High (pH 8-9.5) 2.23 2.93 -3.27 2 3 0 35 325.25 4 ↓
Mid Mid (pH 6-8) 2.23 5.42 -33.99 3 3 1 37 326.258 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.23 3.91 -43.98 3 3 1 40 326.258 4 ↓
Hi High (pH 8-9.5) 2.23 2.92 -3.54 2 3 0 35 325.25 4 ↓
Mid Mid (pH 6-8) 2.23 5.41 -34.35 3 3 1 37 326.258 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.23 3.44 -44.42 3 3 1 40 326.258 4 ↓
Hi High (pH 8-9.5) 2.23 2.27 -3.44 2 3 0 35 325.25 4 ↓
Mid Mid (pH 6-8) 2.23 4.79 -33.5 3 3 1 37 326.258 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.23 3.5 -44.18 3 3 1 40 326.258 4 ↓
Hi High (pH 8-9.5) 2.23 2.27 -3.79 2 3 0 35 325.25 4 ↓
Mid Mid (pH 6-8) 2.23 4.78 -34.15 3 3 1 37 326.258 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.57 3.33 -39.69 3 3 1 40 265.352 4 ↓
Hi High (pH 8-9.5) 1.57 2.42 -4.76 2 3 0 35 264.344 4 ↓
Mid Mid (pH 6-8) 1.57 4.91 -34.19 3 3 1 37 265.352 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.57 3.37 -39.61 3 3 1 40 265.352 4 ↓
Hi High (pH 8-9.5) 1.57 2.38 -4.32 2 3 0 35 264.344 4 ↓
Mid Mid (pH 6-8) 1.57 4.87 -33.71 3 3 1 37 265.352 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.57 2.91 -39.93 3 3 1 40 265.352 4 ↓
Hi High (pH 8-9.5) 1.57 1.75 -5.05 2 3 0 35 264.344 4 ↓
Mid Mid (pH 6-8) 1.57 4.28 -34 3 3 1 37 265.352 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.57 2.96 -40.25 3 3 1 40 265.352 4 ↓
Hi High (pH 8-9.5) 1.57 1.73 -4.64 2 3 0 35 264.344 4 ↓
Mid Mid (pH 6-8) 1.57 4.24 -33.15 3 3 1 37 265.352 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 3.76 -45.4 3 3 1 40 281.807 4 ↓
Hi High (pH 8-9.5) 2.13 2.84 -3.54 2 3 0 35 280.799 4 ↓
Mid Mid (pH 6-8) 2.13 5.33 -34.83 3 3 1 37 281.807 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 3.82 -45.39 3 3 1 40 281.807 4 ↓
Hi High (pH 8-9.5) 2.13 2.83 -3.68 2 3 0 35 280.799 4 ↓
Mid Mid (pH 6-8) 2.13 5.32 -34.98 3 3 1 37 281.807 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 3.34 -45.96 3 3 1 40 281.807 4 ↓
Hi High (pH 8-9.5) 2.13 2.17 -3.76 2 3 0 35 280.799 4 ↓
Mid Mid (pH 6-8) 2.13 4.7 -34.53 3 3 1 37 281.807 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 3.41 -45.7 3 3 1 40 281.807 4 ↓
Hi High (pH 8-9.5) 2.13 2.17 -3.83 2 3 0 35 280.799 4 ↓
Mid Mid (pH 6-8) 2.13 4.69 -34.63 3 3 1 37 281.807 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.08 3.72 -38.8 3 3 1 40 281.807 4 ↓
Hi High (pH 8-9.5) 2.08 2.79 -3.97 2 3 0 35 280.799 4 ↓
Mid Mid (pH 6-8) 2.08 5.28 -33.55 3 3 1 37 281.807 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.08 3.75 -38.77 3 3 1 40 281.807 4 ↓
Hi High (pH 8-9.5) 2.08 2.76 -3.66 2 3 0 35 280.799 4 ↓
Mid Mid (pH 6-8) 2.08 5.24 -33.18 3 3 1 37 281.807 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.08 3.3 -39.04 3 3 1 40 281.807 4 ↓
Hi High (pH 8-9.5) 2.08 2.13 -4.26 2 3 0 35 280.799 4 ↓
Mid Mid (pH 6-8) 2.08 4.65 -33.29 3 3 1 37 281.807 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.08 3.34 -39.46 3 3 1 40 281.807 4 ↓
Hi High (pH 8-9.5) 2.08 2.1 -3.94 2 3 0 35 280.799 4 ↓
Mid Mid (pH 6-8) 2.08 4.61 -32.61 3 3 1 37 281.807 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.73 4.23 -40.24 3 3 1 40 316.252 4 ↓
Hi High (pH 8-9.5) 2.73 3.3 -3.04 2 3 0 35 315.244 4 ↓
Mid Mid (pH 6-8) 2.73 5.79 -33.36 3 3 1 37 316.252 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.73 4.26 -40.19 3 3 1 40 316.252 4 ↓
Hi High (pH 8-9.5) 2.73 3.28 -2.88 2 3 0 35 315.244 4 ↓
Mid Mid (pH 6-8) 2.73 5.76 -33.15 3 3 1 37 316.252 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.73 3.81 -40.64 3 3 1 40 316.252 4 ↓
Hi High (pH 8-9.5) 2.73 2.64 -3.25 2 3 0 35 315.244 4 ↓
Mid Mid (pH 6-8) 2.73 5.16 -33.04 3 3 1 37 316.252 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.73 3.85 -40.77 3 3 1 40 316.252 4 ↓
Hi High (pH 8-9.5) 2.73 2.62 -3.15 2 3 0 35 315.244 4 ↓
Mid Mid (pH 6-8) 2.73 5.14 -32.75 3 3 1 37 316.252 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.70 3.4 -43.89 3 3 1 40 283.342 4 ↓
Hi High (pH 8-9.5) 1.70 2.49 -4.7 2 3 0 35 282.334 4 ↓
Mid Mid (pH 6-8) 1.70 4.97 -35.49 3 3 1 37 283.342 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.70 3.43 -43.86 3 3 1 40 283.342 4 ↓
Hi High (pH 8-9.5) 1.70 2.45 -4.3 2 3 0 35 282.334 4 ↓
Mid Mid (pH 6-8) 1.70 4.94 -35.06 3 3 1 37 283.342 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.70 2.98 -44.15 3 3 1 40 283.342 4 ↓
Hi High (pH 8-9.5) 1.70 1.82 -4.98 2 3 0 35 282.334 4 ↓
Mid Mid (pH 6-8) 1.70 4.35 -35.34 3 3 1 37 283.342 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.70 3.02 -44.47 3 3 1 40 283.342 4 ↓
Hi High (pH 8-9.5) 1.70 1.8 -4.5 2 3 0 35 282.334 4 ↓
Mid Mid (pH 6-8) 1.70 4.31 -34.48 3 3 1 37 283.342 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.70 3.39 -41.66 3 3 1 40 283.342 4 ↓
Hi High (pH 8-9.5) 1.70 2.48 -3.82 2 3 0 35 282.334 4 ↓
Mid Mid (pH 6-8) 1.70 4.96 -34.1 3 3 1 37 283.342 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.70 3.43 -41.65 3 3 1 40 283.342 4 ↓
Hi High (pH 8-9.5) 1.70 2.44 -3.61 2 3 0 35 282.334 4 ↓
Mid Mid (pH 6-8) 1.70 4.93 -33.86 3 3 1 37 283.342 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.70 2.97 -42.08 3 3 1 40 283.342 4 ↓
Hi High (pH 8-9.5) 1.70 1.82 -4.06 2 3 0 35 282.334 4 ↓
Mid Mid (pH 6-8) 1.70 4.33 -33.81 3 3 1 37 283.342 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.70 3.02 -42.13 3 3 1 40 283.342 4 ↓
Hi High (pH 8-9.5) 1.70 1.79 -3.86 2 3 0 35 282.334 4 ↓
Mid Mid (pH 6-8) 1.70 4.3 -33.39 3 3 1 37 283.342 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.59 3.31 -44.83 3 3 1 40 265.352 4 ↓
Hi High (pH 8-9.5) 1.59 2.39 -3.91 2 3 0 35 264.344 4 ↓
Mid Mid (pH 6-8) 1.59 4.87 -34.79 3 3 1 37 265.352 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.59 3.37 -45.04 3 3 1 40 265.352 4 ↓
Hi High (pH 8-9.5) 1.59 2.38 -4.27 2 3 0 35 264.344 4 ↓
Mid Mid (pH 6-8) 1.59 4.86 -35.13 3 3 1 37 265.352 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.59 2.89 -45.5 3 3 1 40 265.352 4 ↓
Hi High (pH 8-9.5) 1.59 1.72 -4.1 2 3 0 35 264.344 4 ↓
Mid Mid (pH 6-8) 1.59 4.24 -34.26 3 3 1 37 265.352 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.59 2.96 -45.23 3 3 1 40 265.352 4 ↓
Hi High (pH 8-9.5) 1.59 1.72 -4.48 2 3 0 35 264.344 4 ↓
Mid Mid (pH 6-8) 1.59 4.24 -34.99 3 3 1 37 265.352 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.51 2.54 -44.37 3 4 1 49 277.388 5 ↓
Hi High (pH 8-9.5) 1.51 1.62 -4.69 2 4 0 45 276.38 5 ↓
Mid Mid (pH 6-8) 1.51 4.11 -35.39 3 4 1 46 277.388 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.51 2.6 -44.44 3 4 1 49 277.388 5 ↓
Hi High (pH 8-9.5) 1.51 1.61 -4.87 2 4 0 45 276.38 5 ↓
Mid Mid (pH 6-8) 1.51 4.1 -35.51 3 4 1 46 277.388 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.51 2.12 -44.91 3 4 1 49 277.388 5 ↓
Hi High (pH 8-9.5) 1.51 0.95 -4.9 2 4 0 45 276.38 5 ↓
Mid Mid (pH 6-8) 1.51 3.48 -34.98 3 4 1 46 277.388 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.51 2.19 -44.7 3 4 1 49 277.388 5 ↓
Hi High (pH 8-9.5) 1.51 0.95 -5.06 2 4 0 45 276.38 5 ↓
Mid Mid (pH 6-8) 1.51 3.47 -35.23 3 4 1 46 277.388 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.70 3.36 -50.55 3 3 1 40 283.342 4 ↓
Hi High (pH 8-9.5) 1.70 2.44 -5.59 2 3 0 35 282.334 4 ↓
Mid Mid (pH 6-8) 1.70 4.93 -37.65 3 3 1 37 283.342 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.70 3.42 -50.81 3 3 1 40 283.342 4 ↓
Hi High (pH 8-9.5) 1.70 2.43 -6.06 2 3 0 35 282.334 4 ↓
Mid Mid (pH 6-8) 1.70 4.92 -38.12 3 3 1 37 283.342 4 ↓

Parameters Provided:

ring.id = 564917
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 = 564917 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=564917&filter.purchasability=annotated

Embed Link to Results