Abstract

P. Lalitha* and S. Sivakamasundari

Log P value for 16 vinyl, nitrogen and sulphur heterocycles were calculated using eight computer programs: HyperChem 7.0 (based on atom contributions), XLOGP (based on atom contributions),KowWin (based on atom/fragment contributions),CLOGP (based on fragmental contributions), ALOGPS 2.1 (based on atom-type electro topological-state indices and neural network modeling), and IA logP (based on atom-type electrotopological-state indices and neural network modeling), miLogP using Molinspiration and MolSoft. The drug likeness has been calculated using Molinspiration and MolSoft programs. Almost all the heterocycles were found to obey Lipinski’s rule of 5 for an orally active drug.

Molecular lipophilicity; drug likeness and heterocycles

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