Calculation of Aqueous Solubility of Crystalline Un-Ionized Organic Chemicals and Drugs Based on Structural Similarity and Physicochemical Descriptors

Solubilities of crystalline organic compounds calculated according to AMP (arithmetic mean property) and LoReP (local one-parameter regression) models based on structural and physicochemical similarities are presented. We used data on water solubility of 2615 compounds in un-ionized form measured at 25 ± 5 °C. The calculation results were compared with the equation based on the experimental data for lipophilicity and melting point. According to statistical criteria, the model based on structural and physicochemical similarities showed a better fit with the experimental data. An additional advantage of this model is that it uses only theoretical descriptors, and this provides means for calculating water solubility for both existing and not yet synthesized compounds.