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_27 | |
|---|---|---|
| Name: | 2-Pyridinamine, N-[3-[3-(1-piperidinylmethyl)phenoxy]propyl]- | |
| Description: | ||
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C20H27N3O/c1-4-13-23(14-5-1)17-18-8-6-9-19(16-18)24-15-7-12-22-20-10-2-3-11-21-20/h2-3,6,8-11,16H,1,4-5,7,12-15,17H2,(H,21,22) |
Properties
logBB: The ratio of brain−blood partitioning as logBB
| Value | Source or prediction |
|---|---|
| 0.69 |
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 |
| 0.21 |
Eq.6: Model with PSA and ClogP (DEC-I) (Training set) |
| 0.12 |
Eq.7: Model with PSA and MlogP (DEC-II) (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID30434319 | US EPA CompTox Dashboard |