Tutorial

cpLogD: Predicting Water–Octanol Distribution Coefficient (logD) for Chemical Compounds

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cpLogD provides a model to predict water–octanol distribution coefficient (logD) for chemical compounds, a proxy for the lipophilicity which is a major determinant of drug properties and overall suitability of drug candidates. In this tutorial, we show an example to derive an logD prediction for caffeine using its SMILES. Please refer to the original publication for details.

Keywords: Water–Octanol Distribution Coefficient

Resource type: Tutorial

Scientific topics: Toxicology, Medicinal chemistry, Chemistry

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