Self-organizing molecular field analysis of NSAIDs: Assessment of pharmacokinetic and physicochemical properties using 3D-QSPkR approach

► 3D-QSPkR using SOMFA predicted the NSAID's variables for optimization of ADMET. ► Significant contribution of structural and shape variables on pKa and Vd. ► Etodolac exhibited most optimized structural and shape potential in terms of ADMET. ► Novel pyran-indole derivatives by modification at specific site to optimize ADMET.