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: | 211 | |
|---|---|---|
| Name: | Org13011 | |
| Description: | Systematic name: 1-[4-[4-[4-(Trifluoromethyl)-2-pyridinyl]-1-piperazinyl]butyl]-2-pyrrolidinone | |
| Labels: | Blood, in_vivo | |
| CAS: | ||
| InChi Code: | InChI=1S/C18H25F3N4O/c19-18(20,21)15-5-6-22-16(14-15)24-12-10-23(11-13-24)7-1-2-8-25-9-3-4-17(25)26/h5-6,14H,1-4,7-13H2 |
Properties
logBB: Blood-brain distribution
| Value | Source or prediction |
|---|---|
| 0.16 |
experimental value |
| -0.060 |
Eq2: Model for drug-like chemicals, in vivo (Training set) |
| -0.0169 |
Eq5: Model for all chemicals, in vivo and in vitro (Training set) |