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:67
Name:Nepafenac
Description:
Labels:
CAS:
InChi Code:InChI=1S/C15H14N2O2/c16-13(18)9-11-7-4-8-12(14(11)17)15(19)10-5-2-1-3-6-10/h1-8H,9,17H2,(H2,16,18)

Properties

perm: Corneal permeability [cm/s]

ValueSource or prediction
7.4E-5

Rusinko, A.; Hellberg, M. R.; May, J. A.; Owen, G. R. Use of mdck cell line to predict corneal penetration of drugs. 2008.

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

ValueSource or prediction
-4.13

Rusinko, A.; Hellberg, M. R.; May, J. A.; Owen, G. R. Use of mdck cell line to predict corneal penetration of drugs. 2008.

-5.02

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

-5.04

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

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