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: | 140 | |
|---|---|---|
| Name: | Caffeine | |
| Description: | Alternative name from original table: (1,3,7-Trimethylxanthine) | |
| Labels: | Blood, in_vivo | |
| CAS: | ||
| InChi Code: | InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 |
Properties
logBB: Blood-brain distribution
| Value | Source or prediction |
|---|---|
| -0.06 |
experimental value |
| -0.198 |
Eq2: Model for drug-like chemicals, in vivo (Training set) |
| -0.2004 |
Eq5: Model for all chemicals, in vivo and in vitro (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID0020232 | US EPA CompTox Dashboard |