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Lipophilicity Studies on Thiosemicarbazide Derivatives.

ABSTRACT: 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.

SUBMITTER: Paneth A

PROVIDER: S-EPMC6152747 | biostudies-literature | 2017 Jun

REPOSITORIES: biostudies-literature

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Lipophilicity Studies on Thiosemicarbazide Derivatives.

Paneth Agata A Hawrył Anna A Plech Tomasz T Hawrył Mirosław M Świeboda Ryszard R Janowska Dominika D Wujec Monika M Paneth Piotr P

Molecules (Basel, Switzerland) 20170608 6

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 logPHPLC 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 correlatio ...[more]

PMID: 28594381

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