Molecular properties determining unbound intracellular and extracellular brain exposure of CNS drug candidates Ghent University
In the present work we sought to gain a mechanistic understanding of the physicochemical properties that influence the transport of unbound drug across the bloodbrain barrier (BBB) as well as the intra- and extracellular drug exposure in the brain. Interpretable molecular descriptors that significantly contribute to the three key neuropharmacokinetic properties related to BBB drug transport (K-p,K-uu,K-brain), intracellular accumulation ...