10967/191 - QDB Compounds

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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:29
Name:Penbutolol
Description:
Labels:
CAS:
InChi Code:InChI=1S/C18H29NO2/c1-18(2,3)19-12-15(20)13-21-17-11-7-6-10-16(17)14-8-4-5-9-14/h6-7,10-11,14-15,19-20H,4-5,8-9,12-13H2,1-3H3/t15-/m0/s1

Properties

perm: Corneal permeability [cm/s]

ValueSource or prediction
4.5E-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
-4.35

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

-4.13

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

-4.06

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

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