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: | 307 | |
|---|---|---|
| Name: | BBCPD13 | |
| Description: | Systematic name: 3-Nitro-N-(2-((2-pyridinylmethyl)sulfanyl)ethyl)-1H-pyrrol-2-amine | |
| Labels: | Blood, in_vivo | |
| CAS: | ||
| InChi Code: | InChI=1S/C12H14N4O2S/c17-16(18)11-4-6-14-12(11)15-7-8-19-9-10-3-1-2-5-13-10/h1-6,14-15H,7-9H2 |
Properties
logBB: Blood-brain distribution
| Value | Source or prediction |
|---|---|
| -0.66 |
experimental value |
| -0.763 |
Eq2: Model for drug-like chemicals, in vivo (Training set) |
| -0.7489 |
Eq5: Model for all chemicals, in vivo and in vitro (Training set) |