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:28
Name:1,2,4-Trimethylcyclohexane
Description:
Labels:Blood, in_vitro
CAS:
InChi Code:InChI=1S/C9H18/c1-7-4-5-8(2)9(3)6-7/h7-9H,4-6H2,1-3H3

Properties

logBB: Blood-brain distribution

ValueSource or prediction
1.02

experimental value
0.7644

Eq4: Model for VOCs, in vitro (Training set)
0.8283

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