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:	17
	Name:	2-Methyloctane
	Description:	SMILES changed to match name.
	Labels:	Blood, in_vitro
	CAS:
	InChi Code:	InChI=1S/C9H20/c1-4-5-6-7-8-9(2)3/h9H,4-8H2,1-3H3

Properties

logBB: Blood-brain distribution

Value	Source or prediction
0.98	experimental value
0.9301	Eq4: Model for VOCs, in vitro (Training set)
0.9553	Eq5: Model for all chemicals, in vivo and in vitro (Training set)