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预测药物和其他化合物在有机溶剂中的溶解度。

Prediction of solubility of drugs and other compounds in organic solvents.

机构信息

Department of Chemistry, University College London, 20 Gordon Street, London WC1H OAJ, UK.

出版信息

J Pharm Sci. 2010 Mar;99(3):1500-15. doi: 10.1002/jps.21922.

Abstract

We have set out a procedure for the prediction of solubilities of drugs and other compounds in a wide range of solvents, based on the Abraham solvation equations. The method requires a knowledge of solubilities of a given compound in a few solvents, as shown by our own experimental data on apocynin, diapocynin, dehydrodivanillin, and dehydrodi(methyl vanillate). The procedure is especially useful for very hydrophobic compounds such as cholesteryl acetate and cholesterol that we give as examples. Other examples include vanillin and 3,4-dichlorobenzoic acid. If the solubility in water is available, then this alone is sufficient to predict solubilities in organic solvents, provided that the Abraham descriptors are available for the compound. Predictions can be made for solubilities in some 85 solvents.

摘要

我们提出了一种基于 Abraham 溶剂化方程预测药物和其他化合物在广泛溶剂中溶解度的方法。该方法需要了解给定化合物在少数溶剂中的溶解度,正如我们自己在阿朴柯因、二阿朴柯因、去氢二香草醛和去氢二(甲基香草酸)上的实验数据所示。该方法特别适用于非常疏水的化合物,如我们给出的醋酸胆固醇和胆固醇。其他例子包括香草醛和 3,4-二氯苯甲酸。如果有在水中的溶解度,则仅这一点就足以预测在有机溶剂中的溶解度,前提是该化合物具有 Abraham 描述符。可以预测在大约 85 种溶剂中的溶解度。

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