UCSF

ZINC03591110

Substance Information

In ZINC since Heavy atoms Benign functionality
November 8th, 2004 9 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) 0.14 2.02 -6.1 2 3 0 52 123.159 0
Lo Low (pH 4.5-6) 0.14 2.31 -28.38 3 3 1 53 124.167 0
Lo Low (pH 4.5-6) 0.14 -1.33 -27.02 3 3 1 53 124.167 0

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 4.44e+01 g/l DrugBank-experimental
Purity 95% Fluorochem
PUBCHEM_PATENT_ID US6090518; WO1986002932A1 IBM Patent Data

Activity (Go SEA)

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