title: Prediction of octanol/water partition coefficients using parameters derived from molecular structures.
abstract: 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.
authors.affiliation: Mitsubishi Kasei Corporation, Research Center, Yokohama, Japan.
authors.forename: Y
authors.initials: Y
authors.lastname: Sasaki
authors.forename: H
authors.initials: H
authors.lastname: Kubodera
authors.forename: T
authors.initials: T
authors.lastname: Matuszaki
authors.forename: H
authors.initials: H
authors.lastname: Umeyama
mesh_terms: 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*
chemical_list: D000442:Octanols; D011522:Protons; D014867:Water