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: | 118 | |
|---|---|---|
| Name: | YH 1885 free base | |
| Description: | Systematic name: 4-(3,4-Dihydro-1-methyl-2(1H)-isoquinolinyl)-N-(4-fluorophenyl)-5,6-dimethyl-2-pyrimidinamine (Name, YH1885 in article contained .HCl,name, AI-9, was wrong according to SciFinder) | |
| Labels: | Plasma, in_vivo | |
| CAS: | ||
| InChi Code: | InChI=1S/C22H23FN4/c1-14-15(2)24-22(25-19-10-8-18(23)9-11-19)26-21(14)27-13-12-17-6-4-5-7-20(17)16(27)3/h4-11,16H,12-13H2,1-3H3,(H,24,25,26) |
Properties
logBB: Blood-brain distribution
| Value | Source or prediction |
|---|---|
| 0.67 |
experimental value |
| 0.547 |
Eq2: Model for drug-like chemicals, in vivo (Training set) |
| 0.5066 |
Eq5: Model for all chemicals, in vivo and in vitro (Training set) |