Influence of Chemical Structure of Molecules on Blood–Brain Barrier Permeability on the Pampa Model

2D PLS QSPR models for analyzing substance permeability across the blood-brain barrier (BBB) using PAMPA (artificial membrane permeability assay) are developed. Physico-chemical and structural interpretation of the constructed models is performed. It is shown that nitrogen-containing fragments and a significant part of oxygen-containing functional groups negatively affect the permeability of compounds across BBB. At the same time, aromatic fragments and halogens positively affect permeability. It is found that electrostatic factors have the highest effect on BBB permeability.