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: | 192 | |
|---|---|---|
| Name: | Lupitidine | |
| Description: | Alternative name from original table: (SKB5), Lupitidine - correct by Scifinder Systematic name: 2-[[2-[[[5-[(dimethylamino)methyl]-2-furanyl]methyl]thio]ethyl]amino]-5-[(6-methyl-3-pyridinyl)methyl]-4(1H)-pyrimidinone | |
| Labels: | Blood, in_vivo | |
| CAS: | ||
| InChi Code: | InChI=1S/C21H27N5O2S/c1-15-4-5-16(11-23-15)10-17-12-24-21(25-20(17)27)22-8-9-29-14-19-7-6-18(28-19)13-26(2)3/h4-7,11-12H,8-10,13-14H2,1-3H3,(H2,22,24,25,27) |
Properties
logBB: Blood-brain distribution
| Value | Source or prediction |
|---|---|
| -1.06 |
experimental value |
| -0.583 |
Eq2: Model for drug-like chemicals, in vivo (Training set) |
| -0.5802 |
Eq5: Model for all chemicals, in vivo and in vitro (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID5043760 | US EPA CompTox Dashboard |