QSAR and ADME - INCT-Inofar

3400 C. Hansch et al. / Bioorg. Med. Chem. 12 (2004) 3391–3400example, at a pH of 7.4 where all would be off the valuefor the partially ionized compound. Of course, if thefunction is not involved in the crucial step, ionizationmay not be important or the situation can be dealt withas in the example of QSAR 27.References and notes1. van de Waterbeemd, H.; Gifford, E. Nat. Rev. 2003, 2,192.2. Bergstrom, C. R. S.; Strafford, M.; Lazorova, L.; Avdee,F. A.; Luthmann, K. J. Med. Chem. 2003, 46, 558.3. Hansch, C.; Steinmetz, W. E.; Leo, A. J.; Mekapati, S. B.;Kurup, A.; Hoekman, D. J. Chem. Inf. Comp. Sci. 2003,43, 120.4. Hansch, C.; Leo, A. Exploring QSAR. Fundamentals andApplication in Chemistry and Biology; American ChemicalSociety: Washington, DC, 1995; pp 311–324.5. BioByte Corporation, 201 West 4th Street, Claremont, CA91711 USA.6. Hansch, C.; Bj€orkroth, J. P.; Leo, A. J. Pharm. Sci. 1987,76, 663.7. Kulkarni, A.; Han, Y.; Hopfinger, A. J. Chem. Inf.Comput. Sci. 2002, 42, 331.8. Bravi, G.; Wikel, J. H. Quant. Struct.-Act. Relat. 2000, 19,39.9. Tantishaiyakul, V. Pharmazie 2001, 56, 407–411.10. Bergstrom, C. A. S.; Strafford, M.; Lazorova, L.; Audeef,L.; Luthman, K.; Artursson, P. J. Med. Chem. 2003, 46,558.11. Yamashita, F.; Fujwara, S.-I.; Hashida, M. J. Chem. Inf.Comput. Sci. 2002, 42, 408.12. Bermjo, M.; Merino, V.; Garrigues, T. M.; Delfina, J. M.P.; Muler, A.; Vizet, P.; Trouiller, G.; Mercier, C.J. Pharm. Sci. 1999, 88, 398.13. Nestorov, Z.; Aarons, L.; Rowland, M. J. Pharmacokinet.Biopharm. 1998, 26, 521.14. Hansch, C.; Mekapati, S. B.; Kurup, A.; Verma, R. P.Drug Metab. Rev. 2004, 36, 105.15. Gerritsen, A.; van der Hoeven, N.; Pielaat, A. Ecotoxicol.Environ. Saf. 1998, 39, 227.16. Hinderling, P. H.; Schmidlin, O.; Seydel, J. E. J. Pharmacokinet.Biopharm. 1984, 12, 263.17. Ellgehausen, H.; Guth, J. A.; Esser, H. D. Ecotoxicol.Environ. Saf. 1980, 4, 134.18. Yamazaki, M.; Aoki, M.; Kamada, A. Chem. Pharm. Bull.1968, 16, 721.