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:228
Name:Phenyl-N-tert-butylnitrone
Description:
Labels:Blood, in_vivo
CAS:
InChi Code:InChI=1S/C11H15NO/c1-11(2,3)12(13)9-10-7-5-4-6-8-10/h4-9H,1-3H3/b12-9+

Properties

logBB: Blood-brain distribution

ValueSource or prediction
0.05

experimental value

0.720

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

0.6984

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