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_28 | |
|---|---|---|
| Name: | N-[3-[3-(1-Piperidinylmethyl)phenoxy]propyl]-2-thiazolamine | |
| Description: | ||
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C18H25N3OS/c1-2-10-21(11-3-1)15-16-6-4-7-17(14-16)22-12-5-8-19-18-20-9-13-23-18/h4,6-7,9,13-14H,1-3,5,8,10-12,15H2,(H,19,20) |
Properties
logBB: The ratio of brain−blood partitioning as logBB
| Value | Source or prediction |
|---|---|
| 0.44 |
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 |
| 0.18 |
Eq.6: Model with PSA and ClogP (DEC-I) (Training set) |
| 0 |
Eq.7: Model with PSA and MlogP (DEC-II) (Training set) |