Computer Chemistry Consultancy - XML4Pharma, Schlossbergstr. 20, 78224 Singen, Germany, +49 7731 975044,

XLogP logo

XlogP is a program for the prediction of the octanol/water partition  coefficients of organic compounds. The detailed algorithm  has been described on J.Chem.Inf.Comput.Sci., 1997, 37, 615. 

XLogP has been developed by the Institute of Physical Chemistry, of the Peking University

It is at least as accurate and more versatile as commercially available programs such as CLogP.

It has been tested by researchers at the Pharmaceutical Products Division of Abbott Laboratories and found as being one of the better programs for logP prediction.

XLogP is based on a group contribution method, but with some corrections (e.g. for the nature of the first neighbour of a group). The group contribution was developed using a training set of 1831 organic compounds.

XLogP accuracy

Accuracy of XLogP calculations

The octanol/water partition coefficient is the most popular measure of the hydrophobicity / hydrophilicity of organic compounds. Usually it is the required quantity for legal issues e.g. concerning toxicity (the more hydrophobic a compound, the more easily is its uptake in (human) fat).

Also it is a good measure of the solubility in water and organic compounds, although also other factors (e.g. the stability of the crystalline material) play a role.

Computer Chemistry Consultancy, June 2001