QSPR Models for Predicting Lipophilicity of Triazole Derivatives
Shubha Jain, Awasthi Ashish Kumar, Piplode Satish · 2014
The present study consists modeling the lipophilicity (logP) of 5-(2-Oxo-3-aryl-diazenyl-4-methyl-2H-chromen-8-yl)-3-thio- 1,2,4-triazole derivatives using distance-based topological indices & indicator parameter. The MLR analysis reveals that O- atom, ZM1, HI and IDE are the best suitable parameters for modeling the lipophilicity of the compounds have been taken in present study. The obtained models are critically discussed on the basis of cross validation technique. use topological indices for predicting lipophilicity (logP) of a series of 5-(2-Oxo-3-aryl-diazenyl-4-methyl-2H-chromen-8-yl)- 3-thio-1,2,4-triazoles. The use of topological indices is an important stage in QSPR studies. In the present work indicator parameter and topological indices used in the modeling of lipophilicity are O-atom, ZM1 (First Zagreb index M1) 8 , HI (Harary index) 9 and IDE (mean information content on the distance equality information indices) 10 . The aim of this study is to develop a QSPR model to correlate the structural features of this class of compounds with their lipophilicity (logP) using topological indices. In the present QSPR study, the topological indices and structural indicator are used as structural descriptors for 21derivatives of 5-(2-Oxo-3-aryl-diazenyl-4-methyl-2H- chromen-8-yl)-3-thio-1,2,4-triazoles 11 for modeling of lipophilicity.