Clark, D. E. Rapid calculation of polar molecular surface area and its application to the prediction of transport phenomena. 2. Prediction of blood–brain barrier penetration. J. Pharm. Sci. 1999, 88, 815–821.
Compound
| ID: | Tab1_17 | |
|---|---|---|
| Name: | 4-(3-Aminophenyl)-2-guanidinothiazole | |
| Description: | ||
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C10H11N5S/c11-7-3-1-2-6(4-7)8-5-16-10(14-8)15-9(12)13/h1-5H,11H2,(H4,12,13,14,15) |
Properties
logBB: The ratio of brain−blood partitioning as logBB
| Value | Source or prediction |
|---|---|
| -1.15 |
Lombardo, F.; Blake, J. F.; Curatolo, W. J. Computation of Brain−Blood Partitioning of Organic Solutes via Free Energy Calculations. J. Med. Chem. 1996, 39, 4750–4755. https://doi.org/10.1021/jm960163r |
| -1.13 |
Eq.6: Model with PSA and ClogP (DEC-I) (Training set) |
| -1.05 |
Eq.7: Model with PSA and MlogP (DEC-II) (Training set) |