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: | 104 | |
|---|---|---|
| Name: | 4-Fluoroantipyrine | |
| Description: | Name and SMILES are correct according to SciFinder. (not in NIH) | |
| Labels: | Blood, in_vivo | |
| CAS: | ||
| InChi Code: | InChI=1S/C11H11FN2O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,1-2H3 |
Properties
logBB: Blood-brain distribution
| Value | Source or prediction |
|---|---|
| -0.05 |
experimental value |
| -0.012 |
Eq2: Model for drug-like chemicals, in vivo (Training set) |
| -0.0134 |
Eq5: Model for all chemicals, in vivo and in vitro (Training set) |