UCSF

ZINC22048043

Substance Information

In ZINC since Heavy atoms Benign functionality
December 12th, 2008 20 Yes

CAS Number: 3868-33-5

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) -1.05 -4.68 -20.24 7 10 0 166 282.26 2
Lo Low (pH 4.5-6) -1.05 -4.22 -42.51 8 10 1 167 283.268 2

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID EP0346400A1; EP0499291A1; US4383031; US4629688; US4791055; US5965106; WO1989005647A1; WO1989005648A1; WO2000029624A2 IBM Patent Data

Activity (Go SEA)

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