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:43
Name:(3Z)-3-[(3-methoxyphenyl)imino]-[1,2,4]thiadiazolo[3,4-b][1,3,4]thiadiazole-6-sulfonamide
Description:Name was changed. Original name: 3-methoxy der. of 40
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CAS:
InChi Code:InChI=1S/C10H9N5O3S3/c1-18-7-4-2-3-6(5-7)12-8-15-9(14-20-8)19-10(13-15)21(11,16)17/h2-5H,1H3,(H2,11,16,17)/b12-8-

Properties

perm: Corneal permeability [cm/s]

ValueSource or prediction
4.5E-6

Eller, M. G.; Schoenwald, R. D.; Dixson, J. A.; Segarra, T.; Barfknecht, C. F. Topical Carbonic Anhydrase Inhibitors III: Optimization Model for Corneal Penetration of Ethoxzolamide Analogues. Journal of Pharmaceutical Sciences 1985, 74, 155–160. https://doi.org/10.1002/jps.2600740210

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

ValueSource or prediction
-5.35

Eller, M. G.; Schoenwald, R. D.; Dixson, J. A.; Segarra, T.; Barfknecht, C. F. Topical Carbonic Anhydrase Inhibitors III: Optimization Model for Corneal Penetration of Ethoxzolamide Analogues. Journal of Pharmaceutical Sciences 1985, 74, 155–160. https://doi.org/10.1002/jps.2600740210

-5.49

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

-5.51

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