10967/191 - QDB Compounds

QsarDB Repository

Kidron, H.; Vellonen, K.-S.; del Amo, E. M.; Tissari, A.; Urtti, A. Prediction of the Corneal Permeability of Drug-Like Compounds. Pharm. Res. 2010, 27, 1398–1407.

Compound

ID:7
Name:Bufuralol
Description:
Labels:
CAS:
InChi Code:InChI=1S/C16H23NO2/c1-5-11-7-6-8-12-9-14(19-15(11)12)13(18)10-17-16(2,3)4/h6-9,13,17-18H,5,10H2,1-4H3

Properties

perm: Corneal permeability [cm/s]

ValueSource or prediction
5.7E-5

Lach, J. L.; Huang, H.-S.; Schoenwald, R. D. Corneal Penetration Behavior of β-Blocking Agents II: Assessment of Barrier Contributions. Journal of Pharmaceutical Sciences 1983, 72, 1272–1279. http://dx.doi.org/10.1002/jps.2600721109

logPapp: The logarithm of the corneal permeability [log(cm/s)]

ValueSource or prediction
-4.24

Lach, J. L.; Huang, H.-S.; Schoenwald, R. D. Corneal Penetration Behavior of β-Blocking Agents II: Assessment of Barrier Contributions. Journal of Pharmaceutical Sciences 1983, 72, 1272–1279. http://dx.doi.org/10.1002/jps.2600721109

-4.3

Eq.3b: Model for drug-like compounds at pH 7.4 (Trainig set)

-4.22

Eq.4b: Model for drug-like compounds at pH 8.0 (Trainig set)