Estimating octanol/water partition coefficient for selected ferrocene derivatives using XlogPv2.0 approach

Abstract

Octanol/water partition coefficients P of several substituted ferrocene were calculated on the basis of the adaptation of the existing XlogPv2.0 approach. The predicted of calculated partition coefficients values of logP for selected ferrocene derivatives was compared with known experimental values taken from literature.The shown Results confirmed that the calculated partition coefficients were in good accord with experimental values. The average of absolute  error  is  0.12, and the  obtained  correlation  coefficient value R^I for  the  linear dependencies between experimental and calculated partitions coefficients is 0.977.

Keywords:  Experimental logP,  theoretical partition coefficient, ferrocene derivatives,lipophilicity, QSAR