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: | 312 | |
|---|---|---|
| Name: | BBCPD58 | |
| Description: | Systematic name: 1-Cyano-3-(3-(2-((diaminomethylene)amino)-1,3-thiazol-4-yl)phenyl)-2-methylguanidine | |
| Labels: | Blood, in_vivo | |
| CAS: | ||
| InChi Code: | InChI=1S/C13H14N8S/c1-17-12(18-7-14)19-9-4-2-3-8(5-9)10-6-22-13(20-10)21-11(15)16/h2-6H,1H3,(H2,17,18,19)(H4,15,16,20,21) |
Properties
logBB: Blood-brain distribution
| Value | Source or prediction |
|---|---|
| -1.54 |
experimental value |
| -1.069 |
Eq2: Model for drug-like chemicals, in vivo (Training set) |
| -1.0559 |
Eq5: Model for all chemicals, in vivo and in vitro (Training set) |