UCSF

ZINC63268772

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
May 27th, 2011 35 Yes

Popular Name: (1R,9aS)-1-[3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-methoxy-phenyl]-2,3,4,9a-tetrahydro-1H-py (1R,9aS)-1-[3-[[4-(4-fluoropheny…

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) 4.88 11.93 -89.39 3 5 2 43 472.608 5 ↓
Mid Mid (pH 6-8) 4.88 10.67 -115.33 3 5 2 46 472.608 5 ↓
Mid Mid (pH 6-8) 4.88 9.58 -30.48 2 5 1 42 471.6 5 ↓
Lo Low (pH 4.5-6) 4.88 13.02 -193.94 4 5 3 47 473.616 5 ↓

Activity (Go SEA)

Rings

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

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