Two-Component Molecular Crystals: What Is the Difference between Drug-Drug, Drug-GRAS, and CF-CF Databases? Evaluation of Melting Points and Ideal Solubility of Unknown Co-crystals

被引:16
|
作者
Perlovich, German L. [1 ]
机构
[1] GA Krestov Inst Solut Chem RAS, Ivanovo 153045, Russia
基金
俄罗斯科学基金会;
关键词
COCRYSTALS; POLYMORPHS; SALTS;
D O I
10.1021/acs.cgd.1c00477
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
Based on literature analysis, we have built a database containing fusion temperatures and enthalpies of two-component molecular co-crystals and individual compounds (2170 co-crystals). The distribution functions of two-component crystals have been analyzed using their fusion temperatures, both for the database as a whole and separately for Drug-Drug, Drug-generally recognized as safe (GRAS), Drug-CF, and CF1-CF2 databases. A comparative analysis has been done of the co-crystal distribution by classes of compounds, I ("Between"), II ("Higher"), and III ("Low"), for the general database and six small databases. Correlation equations connecting the melting points of the co-crystals and individual components have been obtained, which has enabled us to design co-crystals with predictable melting temperatures. The effect of the difference between the melting temperatures of individual co-crystal components on the probability of formation of co-crystals of different groups (I-III) has been analyzed. An approach has been developed for evaluating the ideal solubility of co-crystals based on the knowledge of the ideal solubility of one of the co-crystal individual components only.
引用
收藏
页码:5058 / 5071
页数:14
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