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:4
Name:Benzolamide
Description:
Labels:
CAS:
InChi Code:InChI=1S/C8H8N4O4S3/c9-18(13,14)8-11-10-7(17-8)12-19(15,16)6-4-2-1-3-5-6/h1-5H,(H,10,12)(H2,9,13,14)

Properties

perm: Corneal permeability [cm/s]

ValueSource or prediction
1.4E-7

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. http://dx.doi.org/10.1021/jm00158a028

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

ValueSource or prediction
-6.85

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. http://dx.doi.org/10.1021/jm00158a028

-6.37

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

-6.42

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

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