UCSF

ZINC17975770

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
September 29th, 2008 24 No

Popular Name: (3aS,7aS)-2-[4-(4-pyridylmethyl)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (3aS,7aS)-2-[4-(4-pyridylmethyl)…

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) 2.88 9.85 -9.74 0 4 0 50 318.376 3 ↓
Ref Reference (pH 7) 2.88 9.85 -9.75 0 4 0 50 318.376 3 ↓
Lo Low (pH 4.5-6) 2.88 10.31 -37.79 1 4 1 52 319.384 3 ↓
Lo Low (pH 4.5-6) 2.88 10.31 -37.8 1 4 1 52 319.384 3 ↓

Activity (Go SEA)

Rings

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

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