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

Autor: Bertsch E; CBio3 Laboratory, School of Chemistry, University of Costa Rica, San Pedro, San José, Costa Rica., Suñer S; CBio3 Laboratory, School of Chemistry, University of Costa Rica, San Pedro, San José, Costa Rica., Pinheiro S; CBio3 Laboratory, School of Chemistry, University of Costa Rica, San Pedro, San José, Costa Rica.; Laboratory of Computational Toxicology and Artificial Intelligence (LaToxCIA), Biological Testing Laboratory (LEBi), University of Costa Rica, San Pedro, San José, Costa Rica., Zamora WJ; CBio3 Laboratory, School of Chemistry, University of Costa Rica, San Pedro, San José, Costa Rica.; Laboratory of Computational Toxicology and Artificial Intelligence (LaToxCIA), Biological Testing Laboratory (LEBi), University of Costa Rica, San Pedro, San José, Costa Rica.; Advanced Computing Lab (CNCA), National High Technology Center (CeNAT), Pavas, San José, Costa Rica.
Jazyk: angličtina
Zdroj: Chemphyschem : a European journal of chemical physics and physical chemistry [Chemphyschem] 2023 Dec 14; Vol. 24 (24), pp. e202300868. Date of Electronic Publication: 2023 Dec 04.
DOI: 10.1002/cphc.202300868
Abstrakt: The front cover artwork is provided by CBio 3 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.
(© 2023 Wiley-VCH GmbH.)
Databáze: MEDLINE
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