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_23 | |
|---|---|---|
| Name: | N,N-Dimethyl-2-[3-[(3-nitro-1H-pyrrol-2-yl)amino]phenyl]-4-pyridinemethanamine | |
| Description: | ||
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C18H19N5O2/c1-22(2)12-13-6-8-19-16(10-13)14-4-3-5-15(11-14)21-18-17(23(24)25)7-9-20-18/h3-11,20-21H,12H2,1-2H3 |
Properties
logBB: The ratio of brain−blood partitioning as logBB
| Value | Source or prediction |
|---|---|
| -0.28 |
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 |
| -0.64 |
Eq.6: Model with PSA and ClogP (DEC-I) (Training set) |
| -0.81 |
Eq.7: Model with PSA and MlogP (DEC-II) (Training set) |