Physicochemical drug properties used in the developed PBPK models.
datasetposted on 2017-02-02, 18:30 authored by Christoph Thiel, Henrik Cordes, Lorenzo Fabbri, Hélène Eloise Aschmann, Vanessa Baier, Ines Smit, Francis Atkinson, Lars Mathias Blank, Lars Kuepfer
Molecular weight (MW), octanol/water partition coefficient (logP), fraction unbound (Fu), acid dissociation constant (pKa), and water solubility used in the developed PBPK models. Molecular weights are taken from DrugBank , references for other properties were explicitly presented. In some cases, logP and Fu values were slightly adjusted to best describe the experimental data. NAPQI, N-acetyl-p-benzoquinone imine; 6-MP, 6-mercaptopurine; ERY-PED, erythromycin ethylsuccinate.