UCSF

ZINC65501263

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 17th, 2011 25 Yes

Popular Name: [(3aR,6aR)-2-methyl-1,3,3a,4,5,6-hexahydropyrrolo[3,4-c]pyrrol-6a-yl]-[4-(4-fluorophenoxy)-1-piperid [(3aR,6aR)-2-methyl-1,3,3a,4,5,6…

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) 1.15 4.21 -52.06 2 5 1 49 348.442 3 ↓
Hi High (pH 8-9.5) 1.15 2.77 -10.11 1 5 0 45 347.434 3 ↓
Lo Low (pH 4.5-6) 1.15 6.91 -119.62 3 5 2 51 349.45 3 ↓
Lo Low (pH 4.5-6) 1.15 5.47 -46.54 2 5 1 46 348.442 3 ↓

Activity (Go SEA)

Rings

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

No pre-computed analogs available. Try a structural similarity search.