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The journey towards solubility assessment of small molecules using HPLC-DAD
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1  Small Molecules for Biological Targets Team, Centre de recherche en cancérologie de Lyon, Centre Léon Bérard, CNRS 5286, INSERM 1052, Université Claude Bernard Lyon 1, Univ Lyon, Lyon, 69373, France
Academic Editor: Maria Emília Sousa

Published: 01 November 2022 by MDPI in 8th International Electronic Conference on Medicinal Chemistry session General

Through the process of developing bioactive small molecules, solubility determination is a crucial step. Many research papers treating problems related to solubility are published, but none of them fully describes the methods and steps for solubility assessment. In addition, in silico prediction tools and databases, such as SwissADME, ACD/Percepta, DrugBank and many others offer the possibility to have approximative solubility values based on the structure of the molecule. Although, significant differences can be observed depending on the database and the conditions of the experiment: solvent, pH, temperature… etc. The lack of data can be a barrier to obtaining details on solubility measurement methods. This presentation aims to describe, step by step, the journey of theophylline solubility determination using HPLC-DAD.

Keywords: HPLC; in silico prediction; shake-flask; small molecules; solubility