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: | 315 | |
|---|---|---|
| Name: | BBCPD18 | |
| Description: | Systematic name: N-(3-(5-((Dimethylamino)methyl)-2-furyl)phenyl)-3-nitro-1H-pyrrol-2-amine | |
| Labels: | Blood, in_vivo | |
| CAS: | ||
| InChi Code: | InChI=1S/C17H18N4O3/c1-20(2)11-14-6-7-16(24-14)12-4-3-5-13(10-12)19-17-15(21(22)23)8-9-18-17/h3-10,18-19H,11H2,1-2H3 |
Properties
logBB: Blood-brain distribution
| Value | Source or prediction |
|---|---|
| -0.27 |
experimental value |
| -0.729 |
Eq2: Model for drug-like chemicals, in vivo (Training set) |
| -0.7168 |
Eq5: Model for all chemicals, in vivo and in vitro (Training set) |