title: Description of hydrophobicity parameters of a mixed set from their three-dimensional structures.
abstract: The logarithm of capacity factors (log k') previously measured from the reversed-phase high-performance liquid chromatography (RP-HPLC) and the octanol-water partition coefficients (log P) of a mixed set of substituted benzene, furan, benzofuran, pyrrole, 1-Me-pyrrole, indole, and N-methyl indole derivatives are correlated with the descriptors obtained from their three-dimensional structures using the comparative molecular field analysis (CoMFA) approach. The results provide an example where log k' and log P values are calculated directly from the three-dimensional structures for a mixed set of compounds.
authors.affiliation: Pharmaceutical Products Division, Abbott Laboratories, Abbott Park, IL 60064, USA.
authors.forename: K H
authors.initials: KH
authors.lastname: Kim
authors.forename: D H
authors.initials: DH
authors.lastname: Kim
mesh_terms: D001555:Benzene Derivatives / Q000737:chemistry*; D055598:Chemical Phenomena; D002627:Chemistry, Physical; D002851:Chromatography, High Pressure Liquid; D005663:Furans / Q000737:chemistry*; D007211:Indoles / Q000737:chemistry*; D016018:Least-Squares Analysis; D008958:Models, Molecular; D011758:Pyrroles / Q000737:chemistry*; D012995:Solubility
chemical_list: D001555:Benzene Derivatives; D005663:Furans; D007211:Indoles; D011758:Pyrroles