UCSF

ZINC40917980

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
April 13th, 2010 31 Yes

Popular Name: N-[3-[(4aS,7aR)-4-hydroxy-1-isopropyl-2-oxo-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-3-yl]-1,1-d N-[3-[(4aS,7aR)-4-hydroxy-1-isop…

Find On: PubMed — Wikipedia — Google

Download: MOL2 SDF SMILES Flexibase

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.71 1.25 -53.06 1 10 -1 144 467.549 4 ↓
Hi High (pH 8-9.5) 1.30 1.85 -215.19 0 10 -3 152 465.533 4 ↓
Mid Mid (pH 6-8) 0.71 0.92 -110.81 0 10 -2 146 466.541 4 ↓
Mid Mid (pH 6-8) 1.30 2.18 -108.12 1 10 -2 150 466.541 4 ↓
Mid Mid (pH 6-8) 0.71 0.79 -45.97 1 10 -1 144 467.549 4 ↓
Lo Low (pH 4.5-6) 0.71 1.17 -24.03 2 10 0 142 468.557 4 ↓

Activity (Go SEA)

Analogs ( Draw Identity 99% 90% 80% 70% )