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: | 305 | |
|---|---|---|
| Name: | BBCPD10 | |
| Description: | Systematic name: 4-(5-Amino-1H-1,2,4-triazol-3-yl)-N,N-dimethyl-2-pyridinamine | |
| Labels: | Blood, in_vivo | |
| CAS: | ||
| InChi Code: | InChI=1S/C9H12N6/c1-15(2)7-5-6(3-4-11-7)8-12-9(10)14-13-8/h3-5H,1-2H3,(H3,10,12,13,14) |
Properties
logBB: Blood-brain distribution
| Value | Source or prediction |
|---|---|
| -1.17 |
experimental value |
| -0.962 |
Eq2: Model for drug-like chemicals, in vivo (Training set) |
| -0.9343 |
Eq5: Model for all chemicals, in vivo and in vitro (Training set) |