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:57
Name:1-Butanol
Description:
Labels:Blood, in_vitro
CAS:
InChi Code:InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3

Properties

logBB: Blood-brain distribution

ValueSource or prediction
-0.02

experimental value

0.0001

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

-0.1933

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

Links to External Resources