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

doi:10.1002/cphc.202300868

Critical Assessment of pH-Dependent Lipophilicity Profiles of Small Molecules: Which One Should We Use and In Which Cases?

Chemphyschem. 2023 Dec 14;24(24):e202300868. doi: 10.1002/cphc.202300868. Epub 2023 Dec 4.

Authors

Esteban Bertsch¹, Sebastián Suñer¹, Silvana Pinheiro^{1

2}, William J Zamora^{1

2

3}

Affiliations

¹ CBio3 Laboratory, School of Chemistry, University of Costa Rica, San Pedro, San José, Costa Rica.
² Laboratory of Computational Toxicology and Artificial Intelligence (LaToxCIA), Biological Testing Laboratory (LEBi), University of Costa Rica, San Pedro, San José, Costa Rica.
³ Advanced Computing Lab (CNCA), National High Technology Center (CeNAT), Pavas, San José, Costa Rica.

PMID: 38047520
DOI: 10.1002/cphc.202300868

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 10.1002/cphc.202300548.