Para acceder a los documentos con el texto completo, por favor, siga el siguiente enlace:

High-throughput log Po/w determination from UHPLC measurements: revisiting the chromatographic hydrophobicity index
Subirats i Vila, Xavier; Rosés Pascual, Martí; Bosch, Elisabeth
Universitat de Barcelona
A fast and accurate lipophilicity determination is fundamental in the drug discovery process, as long as it is a relevant property in the absorption, distribution, metabolism, excretion and toxicity (ADMET) of a potential drug substance. In the present work, different models based on chromatographic retention values for a large set of compounds and some of their molecular descriptors (calculated by ACD/Labs or CODESSA programs) have been examined in order to establish reliable equations for log Po/w determination from fast chromatographic hydrophobicity index (CHI) measurements. This appears to be a very interesting high-throughput methodology for screening purposes, since CHI values can be measured by UHPLC in very short runs (<4 min) and molecular descriptors can be easily computed from the structure of any compound. The selected final descriptors were Abraham's hydrogen-bond acidity (A) and excess molar refraction (E) from ACD/Labs, and hydrogen-bond acidity HDCA-1/TMSA and HOMO-LUMO polarizability descriptors from CODESSA software. The proposed equations allow an accurate determination of log Po/w with standard errors in the range of 0.4 units.
Química farmacèutica
Desenvolupament de medicaments
Pharmaceutical chemistry
Drug development
cc-by-nc-nd (c) Elsevier B.V., 2015
Elsevier B.V.

Mostrar el registro completo del ítem

Documentos relacionados

Otros documentos del mismo autor/a

Ràfols Llach, Clara; Subirats i Vila, Xavier; Rubio, Javier; Rosés Pascual, Martí; Bosch, Elisabeth
Pobudkowska, Aneta; Ràfols, Clara; Subirats i Vila, Xavier; Bosch, Elisabeth; Avdeef, Alex
Cabot Canyelles, Joan Marc; Subirats i Vila, Xavier; Fuguet i Jordà, Elisabet; Rosés Pascual, Martí
Subirats i Vila, Xavier; Yuan, Hui-Ping; Chaves, Verónica; Marzal, Núria; Rosés Pascual, Martí