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:19
Name:3-Methylpentane
Description:
Labels:Blood, in_vitro
CAS:
InChi Code:InChI=1S/C6H14/c1-4-6(3)5-2/h6H,4-5H2,1-3H3

Properties

logBB: Blood-brain distribution

ValueSource or prediction
1.01

experimental value

0.6371

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

0.6890

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

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