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:8
Name:Chlorzolamide
Description:
Labels:
CAS:
InChi Code:InChI=1S/C8H6ClN3O2S2/c9-6-4-2-1-3-5(6)7-11-12-8(15-7)16(10,13)14/h1-4H,(H2,10,13,14)

Properties

perm: Corneal permeability [cm/s]

ValueSource or prediction
1.8E-5

Duffel, M. W.; Ing, I. S.; Segarra, T. M.; Dixson, J. A.; Barfknecht, C. F.; Schoenwald, R. D. N-Substituted sulfonamide carbonic anhydrase inhibitors with topical effects on intraocular pressure. Journal of Medicinal Chemistry 1986, 29, 1488–1494. https://doi.org/10.1021/jm00158a028

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

ValueSource or prediction
-4.74

Duffel, M. W.; Ing, I. S.; Segarra, T. M.; Dixson, J. A.; Barfknecht, C. F.; Schoenwald, R. D. N-Substituted sulfonamide carbonic anhydrase inhibitors with topical effects on intraocular pressure. Journal of Medicinal Chemistry 1986, 29, 1488–1494. https://doi.org/10.1021/jm00158a028

-4.82

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

-4.96

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