UCSF

ZINC02567989

Substance Information

In ZINC since Heavy atoms Benign functionality
October 27th, 2004 11 Yes

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) 1.71 4.81 -43.69 3 1 1 28 150.245 4

Vendor Notes

Note Type Comments Provided By
BP 144 / 42 TCI
ALOGPS_SOLUBILITY 4.32e-01 g/l DrugBank-experimental
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 97% Fluorochem
PUBCHEM_PATENT_ID EP0034461A1; EP0846679B1; US4374840; US4440774; US4482562; US4567276; US4642311; US4853383; US5902899 IBM Patent Data
PUBCHEM_PATENT_ID US4579870; US4722940; US4906668; WO1996022966A1 IBM Patent Data

Activity (Go SEA)

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

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