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_20 | |
|---|---|---|
| Name: | N-[2-[[[5-[(Dimethylamino)methyl]-2-furanyl]methyl]thio]ethyl]-3-nitro-1H-pyrrol-2-amine | |
| Description: | ||
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C14H20N4O3S/c1-17(2)9-11-3-4-12(21-11)10-22-8-7-16-14-13(18(19)20)5-6-15-14/h3-6,15-16H,7-10H2,1-2H3 |
Properties
logBB: The ratio of brain−blood partitioning as logBB
| Value | Source or prediction |
|---|---|
| -1.12 |
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 |
| -0.78 |
Eq.6: Model with PSA and ClogP (DEC-I) (Training set) |
| -0.97 |
Eq.7: Model with PSA and MlogP (DEC-II) (Training set) |