Estimation of Physicochemical and ADME Parameters 743

Michael W. Harter,Jorg Keldenich, and Walter Schmitt

26.1 Introduction 743

26.2 ADME/PK Considerations in Combinatorial Library Design 744

26.3 Estimation of ADME/PK from Physicochemical Parameters 745

26.3.1 Models for Permeation Through Membranes (Absorption) 746

26.3.2 Models for Distribution in the Body 749

26.3.3 Models for Clearance and Metabolism 752

26.4 Estimation of Physicochemical Parameters 753

26.4.1 Lipophilicity 754

26.4.2 Solubility Including pKa Effects 755

26.4.3 Plasma Protein Binding 758 References 758

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