ESOL:  Estimating Aqueous Solubility Directly from Molecular Structure

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...

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Bibliographic Details
Published in:Journal of Chemical Information and Computer Sciences 2004-05, Vol.44 (3), p.1000-1005
Main Author: Delaney, John S
Format: Article
Language:English
Subjects:
Aqueous solutions
Estimating techniques
Molecular structure
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Summary: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 logPoctanol, 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.
ISSN:0095-2338
1549-9596
1549-960X
DOI:10.1021/ci034243x