10967/132 - QDB Compounds

QsarDB Repository

Abraham, M. H.; Ibrahim, A.; Zhao, Y.; Acree, W. E. A data base for partition of volatile organic compounds and drugs from blood/plasma/serum to brain, and an LFER analysis of the data. J. Pharm. Sci. 2006, 95, 10, 2091–2100.

Compound

ID:116
Name:9-Hydroxyrisperidone
Description:
Labels:Blood, in_vivo
CAS:
InChi Code:InChI=1S/C23H27FN4O3/c1-14-17(23(30)28-9-2-3-19(29)22(28)25-14)8-12-27-10-6-15(7-11-27)21-18-5-4-16(24)13-20(18)31-26-21/h4-5,13,15,19,29H,2-3,6-12H2,1H3

Properties

logBB: Blood-brain distribution

ValueSource or prediction
-0.67

experimental value

-0.367

Eq2: Model for drug-like chemicals, in vivo (Training set)

-0.3586

Eq5: Model for all chemicals, in vivo and in vitro (Training set)