Lipophilicity Studies on Thiosemicarbazide Derivatives

The lipophilicity of two series of thiosemicarbazide derivatives was assessed by the RP-HPLC method with the RP-18 chromatographic column and the methanol–water mixture as the mobile phase. Distribution coefficients logP(HPLC) were compared to calculated values generated by commonly used AClogP soft...

Descripción completa

Detalles Bibliográficos
Autores principales: Paneth, Agata, Hawrył, Anna, Plech, Tomasz, Hawrył, Mirosław, Świeboda, Ryszard, Janowska, Dominika, Wujec, Monika, Paneth, Piotr
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2017
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6152747/
https://www.ncbi.nlm.nih.gov/pubmed/28594381
http://dx.doi.org/10.3390/molecules22060952
Descripción
Sumario:The lipophilicity of two series of thiosemicarbazide derivatives was assessed by the RP-HPLC method with the RP-18 chromatographic column and the methanol–water mixture as the mobile phase. Distribution coefficients logP(HPLC) were compared to calculated values generated by commonly used AClogP software and quantum chemical calculations. The reliability of the predictions was evaluated using the correlation matrix and PCA. For 4-benzoylthiosemicarbazides, a high correlation between theoretical and experimental logP parameters was obtained using the XlogP3 algorithm, while for 4-aryl/(cyclohexyl)thiosemicarbazides, the XlogP2 parameter was strongly correlated with the experimentally obtained logP.

Ejemplares similares