Unveiling an electronic LogP analogue within the conceptual density functional theory framework

Abstract

The partition coefficient (Log P) is a fundamental parameter in medicinal chemistry, pharmacology, and environmental science, indicating the equilibrium distribution of a compound between water (aqueous phase) and an organic solvent (lipophilic phase, typically octanol). This coefficient reflects a molecule’s affinity for water (hydrophilicity) or fats (lipophilicity), which is crucial for drug design and environmental assessments. Leveraging Conceptual Density Functional Theory (CDFT), we introduce an electronic analogue to Log P. Our analysis across diverse molecular families demonstrates strong correlations between it and Log P, highlighting its efficacy as a theoretical descriptor. The advent of the electronic partition coefficient, enriched with physical–chemical insights, is set to enhance the prediction, and understanding of partition coefficients and solubility.