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:18
Name:6-nitro-2-benzo-thiazolesulfonamide
Description:
Labels:
CAS:
InChi Code:InChI=1S/C7H5N3O4S2/c8-16(13,14)7-9-5-2-1-4(10(11)12)3-6(5)15-7/h1-3H,(H2,8,13,14)

Properties

perm: Corneal permeability [cm/s]

ValueSource or prediction
6.6E-6

Schoenwald, R. D.; Houseman, J. A. Disposition of cyclophosphamide in the rabbit and human cornea. Biopharmaceutics & Drug Disposition 1982, 3, 231–241. http://dx.doi.org/10.1002/bdd.2510030306

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

ValueSource or prediction
-5.18

Schoenwald, R. D.; Houseman, J. A. Disposition of cyclophosphamide in the rabbit and human cornea. Biopharmaceutics & Drug Disposition 1982, 3, 231–241. http://dx.doi.org/10.1002/bdd.2510030306

-5.19

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

-5.26

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