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.

本文呈现了基于结构与理化相似性，通过算术平均性质（AMP，arithmetic mean property）模型与局部单参数回归（LoReP，local one-parameter regression）模型计算得到的结晶态有机化合物溶解度数据。本研究采用了2615种非离子态化合物在25±5℃下测得的水溶性数据。将上述计算结果与基于亲脂性与熔点实验数据构建的方程进行了对比。经统计判据评估，基于结构与理化相似性的模型与实验数据拟合度更优。该模型的另一优势在于仅使用理论描述符，因此可用于计算已有及尚未合成的化合物的水溶性。