UCSF

ZINC49515929

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 1st, 2010 19 Yes

Popular Name: [(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(5-bromo-2-hydroxy-phenyl)methanone [(8aR)-3,4,6,7,8,8a-hexahydro-1H…

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) 2.46 5.91 -39.3 2 4 1 45 326.214 1 ↓
Hi High (pH 8-9.5) 2.46 4.65 -48.44 0 4 -1 47 324.198 1 ↓
Mid Mid (pH 6-8) 2.46 3.75 -7.03 1 4 0 44 325.206 1 ↓

Activity (Go SEA)

Rings

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

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