Recent methodologies for the estimation of n-octanol/water partition coefficients and their use in the prediction of membrane transport properties of drugs.
The lipophilicity of drug molecules (represented as the logarithm of the n-octanol/water partition coefficient) often strongly correlates with their pharmacological and toxic activities. It is therefore, not surprising that there is considerable interest in developing mathematical models capable to accurately predict their value for new drug candidates. In this review, current major approaches for estimating partition coefficients are described and some of their advantages and disadvantages are discussed. Recent uses of these partition coefficient algorithms in the development of membrane transport models are also discussed.
Klopman
Gilles
G
Department of Chemistry, Case Western Reserve University, 10900 Euclid Ave, Cleveland, Ohio 44106, USA. gxk6@po.cwru.edu
Zhu
Hao
H
D000465:Algorithms; D000818:Animals; D001692:Biological Transport; D055598:Chemical Phenomena; D002627:Chemistry, Physical; D006801:Humans; D026901:Membrane Transport Proteins / Q000378:metabolism*; D000442:Octanols / Q000737:chemistry*; D004364:Pharmaceutical Preparations / Q000737:chemistry* / Q000378:metabolism*; D011237:Predictive Value of Tests; D021281:Quantitative Structure-Activity Relationship; D012995:Solubility; D014867:Water
D026901:Membrane Transport Proteins; D000442:Octanols; D004364:Pharmaceutical Preparations; D014867:Water