QSAR Modeling of Caco-2 Permeability for the Estimation of Oral Bioavailability

Abstract

• The extrapolation of in vitro hazard to in vivo oral equivalent doses may be improved by accurate definition of the fraction absorbed (Fabs) through the intestine. • Fabs are not frequently available for non-pharmaceuticals. • The Caco-2 assay allows for measurement of an apparent permeability rate (PAB) that is highly correlated with Fabs (Artursson et al. 2001). • Fabs , combined with gut metabolism (Fg) and first pass hepatic clearance (Ffp) are used to estimate the oral bioavailability (Fbio). QSAR Modeling of Caco-2 Permeability for the Estimation of Oral Bioavailability