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:	150
	Name:	Cocaine
	Description:
	Labels:	Plasma, in_vivo
	CAS:
	InChi Code:	InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3

Properties

logBB: Blood-brain distribution

Value	Source or prediction
0.60	experimental value
0.124	Eq2: Model for drug-like chemicals, in vivo (Training set)
0.1349	Eq5: Model for all chemicals, in vivo and in vitro (Training set)