UCSF

ZINC59268792

Substance Information

In ZINC since Heavy atoms Benign functionality
March 1st, 2011 11 Yes

CAS Number: 99365-40-9

Other Names:

MFCD02179605

NA

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) 2.61 4.04 -8.73 0 2 0 22 212.046 1
Lo Low (pH 4.5-6) 2.61 4.47 -41.12 1 2 1 23 213.054 1

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID EP0208510A2; EP0208510B1; EP1003721A1; US4725616; US4791129; US6130239; WO1997042187A1; WO1999010325A1; WO1999061422A1; WO2000008202A2; WO2000056710A1 IBM Patent Data

Activity (Go SEA)

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

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