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_4 | |
|---|---|---|
| Name: | 2-[[2-[[[5-[(Dimethylamino)methyl]-2-furanyl]methyl]thio]ethyl]amino]-5-(2-naphthalenylmethyl)-4(3H)-pyrimidinone | |
| Description: | ||
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C25H28N4O2S/c1-29(2)16-22-9-10-23(31-22)17-32-12-11-26-25-27-15-21(24(30)28-25)14-18-7-8-19-5-3-4-6-20(19)13-18/h3-10,13,15H,11-12,14,16-17H2,1-2H3,(H2,26,27,28,30) |
Properties
logBB: The ratio of brain−blood partitioning as logBB
| Value | Source or prediction |
|---|---|
| -1.3 |
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 |
| -0.33 |
Eq.6: Model with PSA and ClogP (DEC-I) (Training set) |
| -0.32 |
Eq.7: Model with PSA and MlogP (DEC-II) (Training set) |