DOI: 10.1002/cphc.202300868 ISSN: 1439-4235
Critical Assessment of pH‐Dependent Lipophilicity Profiles of Small Molecules: Which One Should We Use and In Which Cases?
Esteban Bertsch, Sebastián Suñer, Silvana Pinheiro, William J. Zamora- Physical and Theoretical Chemistry
- Atomic and Molecular Physics, and Optics
Abstract
The front cover artwork is provided by CBio3 Laboratory and Computational Toxicology and Artificial Intelligence Laboratory (LaToxCIA) both at the University of Costa Rica. The image shows the formalisms commonly used to determine the pH‐dependent lipophilicity profile of ionizable compounds. Herein, for 4‐phenylbutylamine it is accurately predicted when the apparent ion pair partitioning is considered. Read the full text of the Research Article at