Extension of rekker method for the prediction of noctanol water coefficient of ferrocene derivatives

Abstract EN

Octanol / water partition coefficients logP of many selected substituted ferrocenes were predicted by calculation for the first time using the fragmental Rekker method.

The calculated values of logP were compared with the experimental values.

For estimation of the logP of the selected substituted ferrocenes, the average absolute error of logP is 0.08.

Although the obtained values of logP by the proposed method are all very close to the experimental values, the values of logP obtained for ferrocene derivatives that do not contain a bulky group in their structure were significantly better than the results obtained for those containing a bulky group.