Our laboratory has recently synthesized a library of bioactive compounds from an indole core. To assess the drug-likeness and physicochemical properties of the compounds, an in silico investigation was conducted using open-source programs. Lipophilicity is an important property for a potential drug compound, with most drugs having a clogP value between -1 and 5, and is determined as the logarithm of the partition coefficient between octanol and water of a given compound. In order to validate the in silico predictions of lipophilicity values, the clogP values of the synthesized compounds were experimentally determined by HPLC and the results of our comparison will be presented.

Comparison of experimentally obtained and in silico predicted lipophilicity values of a library of bioactive indoles

ACS Spring 2022

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