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: | 117 | |
|---|---|---|
| Name: | AFE | |
| Description: | SciFinder: 2-[[2-Amino-4-(2-fluoroethyl)phenyl]thio]-N,N-dimethylbenzenamine | |
| Labels: | Blood, in_vivo | |
| CAS: | ||
| InChi Code: | InChI=1S/C16H19FN2S/c1-19(2)14-5-3-4-6-16(14)20-15-8-7-12(9-10-17)11-13(15)18/h3-8,11H,9-10,18H2,1-2H3 |
Properties
logBB: Blood-brain distribution
| Value | Source or prediction |
|---|---|
| 0.55 |
experimental value |
| 0.424 |
Eq2: Model for drug-like chemicals, in vivo (Training set) |
| 0.3937 |
Eq5: Model for all chemicals, in vivo and in vitro (Training set) |