17 November 2020 2 3K Report

Most drugs are ionizable in aqueous solutions: their solubility is pH-dependent. Ideally, prediction of solubility of new drug entities involves training sets consisting of INTRINSIC solubility, i.e., the solubility of the uncharged form of the drug substance. Searches of the literature suggest that hundreds, maybe thousands, of solubility values are reported ONLY for the SALT form of the ionizable drug in distilled water. In order to be rationally added to the prediction training set, theses salt values first need to be converted into intrinsic values. If the pKa(s) of the drug and the counterion are known, how can the intrinsic solubility be calculated? Has anyone published in this area? Any help would be much appreciated. Maybe Professor Sam Yalkowsky can help.

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