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:45
Name:(3Z)-3-[(4-hydroxyphenyl)imino]-[1,2,4]thiadiazolo[3,4-b][1,3,4]thiadiazole-6-sulfonamide
Description:Name was changed. Original name: 4-hydroxy der. of 40
Labels:
CAS:
InChi Code:InChI=1S/C9H7N5O3S3/c10-20(16,17)9-12-14-7(19-13-8(14)18-9)11-5-1-3-6(15)4-2-5/h1-4,15H,(H2,10,16,17)/b11-7-

Properties

perm: Corneal permeability [cm/s]

ValueSource or prediction
3.5E-7

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. http://dx.doi.org/10.1002/jps.2600740210

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

ValueSource or prediction
-6.46

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. http://dx.doi.org/10.1002/jps.2600740210

-5.88

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

-5.88

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