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:64
Name:Apraclonidine
Description:
Labels:
CAS:
InChi Code:InChI=1S/C9H10Cl2N4/c10-6-3-5(12)4-7(11)8(6)15-9-13-1-2-14-9/h3-4H,1-2,12H2,(H2,13,14,15)

Properties

perm: Corneal permeability [cm/s]

ValueSource or prediction
3.8E-6

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
-5.42

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

-5.72

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

-5.6

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

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