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: | 308 | |
|---|---|---|
| Name: | BBCPD14 | |
| Description: | Systematic name: 4-Benzyl-3-nitro-N-(2-((2-pyridinylmethyl)sulfanyl)ethyl)-1H-pyrrol-2-amine | |
| Labels: | Blood, in_vivo | |
| CAS: | ||
| InChi Code: | InChI=1S/C19H20N4O2S/c24-23(25)18-16(12-15-6-2-1-3-7-15)13-22-19(18)21-10-11-26-14-17-8-4-5-9-20-17/h1-9,13,21-22H,10-12,14H2 |
Properties
logBB: Blood-brain distribution
| Value | Source or prediction |
|---|---|
| -0.12 |
experimental value |
| -0.440 |
Eq2: Model for drug-like chemicals, in vivo (Training set) |
| -0.4464 |
Eq5: Model for all chemicals, in vivo and in vitro (Training set) |