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_15 | |
|---|---|---|
| Name: | 3-Nitro-4-(phenylmethyl)-N-[2-[(2-pyridinylmethyl)thio]ethyl]-1H-pyrrol-2-amine | |
| Description: | ||
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C19H20N4O2S/c24-23(25)18-16(12-15-6-2-1-3-7-15)13-22-19(18)21-10-11-26-14-17-8-4-5-9-20-17/h1-9,13,21-22H,10-12,14H2 |
Properties
logBB: The ratio of brain−blood partitioning as logBB
| Value | Source or prediction |
|---|---|
| -0.12 |
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 |
| -0.46 |
Eq.6: Model with PSA and ClogP (DEC-I) (Training set) |
| -0.58 |
Eq.7: Model with PSA and MlogP (DEC-II) (Training set) |