QSPR modeling of the lipophilicity of aziridine derivatives | Abstract

Der Pharma Chemica
Journal for Medicinal Chemistry, Pharmaceutical Chemistry, Pharmaceutical Sciences and Computational Chemistry

ISSN: 0975-413X
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QSPR modeling of the lipophilicity of aziridine derivatives

Author(s): Ashish K. Awasthi, Shubha Jain, Satish Piplode, Shrikant Pandey

The paper describes QSPR studies on lipophilicity using a combination of topological indices as well as indicator parameters for a set of 51 derivatives of aziridine. Regression analysis of the data using maximum R2 method reveals that 1 χ v, SIC‘0’, 0 χ and ZM2V topological indices along with Cl-atom and N-atom indicator parameters are the best descriptors to be used, for modeling the lipophilicity. The low residual lipophilicity and high crossvalidated R2 cv values observed indicated the predictive ability of the developed QSPR models.


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