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: | 243 | |
|---|---|---|
| Name: | Pyrene | |
| Description: | ||
| Labels: | Plasma, in_vivo | |
| CAS: | ||
| InChi Code: | InChI=1S/C16H10/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14/h1-10H |
Properties
logBB: Blood-brain distribution
| Value | Source or prediction |
|---|---|
| 0.23 |
experimental value |
| 0.950 |
Eq2: Model for drug-like chemicals, in vivo (Training set) |
| 0.8482 |
Eq5: Model for all chemicals, in vivo and in vitro (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID3024289 | US EPA CompTox Dashboard |