ESOL: Estimating Aqueous Solubility Directly from Molecular Structure

作者：John Delaney · 发表于：Journal of Chemical Information and Computer Sciences · 年份：2004 · DOI：10.1021/ci034243x · 被引用次数：1137 · 研究领域：Computational Drug Discovery Methods、Analytical Chemistry and Chromatography、Crystallization and Solubility Studies

This paper describes a simple method for estimating the aqueous solubility (ESOL--Estimated SOLubility) of a compound directly from its structure. The model was derived from a set of 2874 measured solubilities using linear regression against nine molecular properties. The most significant parameter was calculated logP(octanol), followed by molecular weight, proportion of heavy atoms in aromatic systems, and number of rotatable bonds. The model performed consistently well across three validation sets, predicting solubilities within a factor of 5-8 of their measured values, and was competitive with the well-established "General Solubility Equation" for medicinal/agrochemical sized molecules.