2.6.2. Prediction of Lipophilicity and Permeability

Lipophilicity is a parameter of a chemical substance which can provide information of its permeability to reach the target tissue in the body.¹¹ The log P coefficient is well-known as one of the principal parameters for the estimation of lipophilicity of chemical compounds.¹² In addition, the in silico Caco-2 permeability models have been widely applied to assess absorption properties and the global obtained models showed accuracies between 78 and 82%.¹³ Therefore, in the current study, both the lipophilicity (log P, 1-octanol/water partitioning coefficient) and the passive permeability across Caco-2 cell monolayers at pH 7.4 were calculated with ACD/Percepta v2018.2.1 software (ACD/Labs https://www.acdlabs.com/). The structure of C6, C8, and C20 with five configurations of the double bond for each carbon chain were analyzed, as well as 115 isomers.