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: | 119 | |
|---|---|---|
| Name: | Alaptide | |
| Description: | SMILES of Yuan Zhao was right (Mark Hall SMILES - wrong) | |
| Labels: | Plasma, in_vivo | |
| CAS: | ||
| InChi Code: | InChI=1S/C9H14N2O2/c1-6-7(12)11-9(8(13)10-6)4-2-3-5-9/h6H,2-5H2,1H3,(H,10,13)(H,11,12) |
Properties
logBB: Blood-brain distribution
| Value | Source or prediction |
|---|---|
| -0.26 |
experimental value |
| -0.365 |
Eq2: Model for drug-like chemicals, in vivo (Training set) |
| -0.3531 |
Eq5: Model for all chemicals, in vivo and in vitro (Training set) |