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: | 311 | |
|---|---|---|
| Name: | BBCPD16 | |
| Description: | Systematic name: N-(3-(2-((Diaminomethylene)amino)-1,3-thiazol-4-yl)phenyl)acetamide | |
| Labels: | Blood, in_vivo | |
| CAS: | ||
| InChi Code: | InChI=1S/C12H13N5OS/c1-7(18)15-9-4-2-3-8(5-9)10-6-19-12(16-10)17-11(13)14/h2-6H,1H3,(H,15,18)(H4,13,14,16,17) |
Properties
logBB: Blood-brain distribution
| Value | Source or prediction |
|---|---|
| -1.57 |
experimental value |
| -1.158 |
Eq2: Model for drug-like chemicals, in vivo (Training set) |
| -1.1436 |
Eq5: Model for all chemicals, in vivo and in vitro (Training set) |