Integrating the values of molecular descriptors in the prediction of biopharmaceutical properties for new compounds with dibenzothiepine structure

Abstract

The paper presents the results of in silico evaluations performed on a group of 127 compounds with dibenzothiepine structure. The predictions were focused on molecular descriptors relevant for quantitative estimation of penetration across various biological barriers. The results indicated a low solubility together with high permeability profile, with considerable impact of gastro-intestinal, endogenous tensioactives. The predicted pharmacokinetic characteristics are favorable for expressing a potential psychotropic activity.