Prediction of octanol/water partition coefficients using parameters derived from molecular structures.
A method is presented to estimate log P values using molecular surface area, electrostatic potentials and charge transfer interactions derived from three-dimensional molecular structures. Estimated logP values for 63 small organic molecules with a variety of structures gave a correlation coefficient of 0.983 with a standard deviation of 0.260. The method is applicable to rather complex and large molecules. A striking feature of the method is that it can estimate the logP values of novel compounds to which "fragment constant approaches" have not been applicable so far.
Sasaki
Y
Y
Mitsubishi Kasei Corporation, Research Center, Yokohama, Japan.
Kubodera
H
H
Matuszaki
T
T
Umeyama
H
H
D055598:Chemical Phenomena; D002627:Chemistry, Physical; D006860:Hydrogen Bonding; D008958:Models, Molecular; D015394:Molecular Structure; D000442:Octanols / Q000737:chemistry*; D011522:Protons; D012044:Regression Analysis; D012995:Solubility; D013500:Surface Tension; D014867:Water / Q000737:chemistry*
D000442:Octanols; D011522:Protons; D014867:Water