UCSF

ZINC33815246

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 20th, 2009 29 Yes

Popular Name: 7-[(4aR,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-6-fluoro-1-[(1R,2S)-2-fluorocycl 7-[(4aR,7aS)-1,2,3,4,4a,5,7,7a-o…

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) 0.81 11.59 -111.88 2 6 0 82 403.429 3 ↓
Hi High (pH 8-9.5) 0.81 10.3 -71.23 1 6 -1 77 402.421 3 ↓
Mid Mid (pH 6-8) 0.81 9.58 -64.59 3 6 1 79 404.437 3 ↓
Lo Low (pH 4.5-6) -1.93 8.5 -92.07 3 6 1 85 404.437 2 ↓

Activity (Go SEA)

Rings

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