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: | 316 | |
|---|---|---|
| Name: | BBCPD19 | |
| Description: | Systematic name: N-(3-(4-((Dimethylamino)methyl)-2-pyridinyl)phenyl)-3-nitro-1H-pyrrol-2-amine | |
| Labels: | Blood, in_vivo | |
| CAS: | ||
| InChi Code: | InChI=1S/C18H19N5O2/c1-22(2)12-13-6-8-19-16(10-13)14-4-3-5-15(11-14)21-18-17(23(24)25)7-9-20-18/h3-11,20-21H,12H2,1-2H3 |
Properties
logBB: Blood-brain distribution
| Value | Source or prediction |
|---|---|
| -0.28 |
experimental value |
| -0.832 |
Eq2: Model for drug-like chemicals, in vivo (Training set) |
| -0.8191 |
Eq5: Model for all chemicals, in vivo and in vitro (Training set) |