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:112
Name:5-Methyl-5-ethyl barbituric acid
Description:
Labels:Plasma, in_vivo
CAS:
InChi Code:InChI=1S/C7H10N2O3/c1-3-7(2)4(10)8-6(12)9-5(7)11/h3H2,1-2H3,(H2,8,9,10,11,12)

Properties

logBB: Blood-brain distribution

ValueSource or prediction
-0.22

experimental value

-0.248

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

-0.2340

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