Comparison of the octanol/water partition coefficients calculated by ClogP, ACDlogP and KowWin to experimentally determined values.
The experimental octanol/water partition coefficient data, of 108 compounds from the data set [Rytting, E., Lentz, K.A., Chen, X., Qian, F., Venkatesh, S., 2004. A quantitative structure-property relationship for predicting drug solubility in PEG 400/water cosolvent systems. Pharm. Res. 21, 237-244] was compared to calculated values using the computer programs ClogP, ACD/logPdb and KowWin. It was found that all the three programs have a user friendly interface but ClogP appears to be the more accurate predictor of log K(ow).
Machatha
Stephen G
SG
College of Pharmacy, The University of Arizona, 1703 E. Mabel Street, Tucson, AZ 85721-0207, USA. machatha@pharmacy.arizona.edu
Yalkowsky
Samuel H
SH
D000442:Octanols / Q000737:chemistry*; D012984:Software / Q000592:standards; D014867:Water / Q000737:chemistry*
D000442:Octanols; D014867:Water