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: | 306 | |
|---|---|---|
| Name: | BBCPD12 | |
| Description: | Systematic name: [2-(3-Bromo-pyridin-2-ylmethylsulfanyl)-ethyl]-(3-nitro-1H-pyrrol-2-yl)-amine | |
| Labels: | Blood, in_vivo | |
| CAS: | ||
| InChi Code: | InChI=1S/C12H13BrN4O2S/c13-9-2-1-4-14-10(9)8-20-7-6-16-12-11(17(18)19)3-5-15-12/h1-5,15-16H,6-8H2 |
Properties
logBB: Blood-brain distribution
| Value | Source or prediction |
|---|---|
| -0.67 |
experimental value |
| -0.657 |
Eq2: Model for drug-like chemicals, in vivo (Training set) |
| -0.6555 |
Eq5: Model for all chemicals, in vivo and in vitro (Training set) |