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• W2895931706 startingPage "78" @default.
• W2895931706 abstract "Caco-2 cell line is frequently used as a simplified in vitro model of intestinal absorption. In this study, a database of 1366 Caco-2 permeability coefficients (Pe) for 768 diverse drugs and drug-like compounds was compiled from public sources. The collected data represent permeation rates measured at varying experimental conditions (pH from 4.0 to 8.0, and stirring rates from 0 to >1000 rpm) that presumably account for passive diffusion across mucosal epithelium. These data were subjected to multistep nonlinear regression analysis using a minimal set of physicochemical descriptors (octanol-water log D, pKa, hydrogen bonding potential, and molecular size). The model was constructed in a mechanistic manner incorporating the following components: (i) a hydrodynamic equation of size- and charge-specific along with nonspecific diffusion across the paracellular pathway; (ii) transcellular diffusion represented by thermodynamic membrane/water partitioning ratio; (iii) stirring-dependent limit of maximum achievable permeability due to the presence of unstirred water layer. The obtained model demonstrates good accuracy of log Pe predictions with a residual mean square error <0.5 log units for all training and validation sets. Given its robust performance and straightforward interpretation in terms of simple physicochemical properties, the proposed model may serve as a valuable tool to guide drug discovery efforts toward readily absorbable compounds." @default.
• W2895931706 created "2018-10-26" @default.
• W2895931706 creator A5039031718 @default.
• W2895931706 creator A5090656712 @default.
• W2895931706 date "2019-01-01" @default.
• W2895931706 modified "2023-10-14" @default.
• W2895931706 title "Physicochemical QSAR Analysis of Passive Permeability Across Caco-2 Monolayers" @default.
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• W2895931706 doi "https://doi.org/10.1016/j.xphs.2018.10.006" @default.
• W2895931706 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/30321548" @default.
• W2895931706 hasPublicationYear "2019" @default.
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