LogP

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LogP (partition coefficient for n-octanol/water)-three fragmentation methods are used to predict the logP values.

Method one is based on 94 atomic contributions evaluated from 830 molecules by least squares analysis. This method works with a standard deviation of 0.47 logP units and can handle molecules containing hydrogen, oxygen, nitrogen, sulfur and halogens.

1. Method two is an extension of method one that is based on 120 atomic contributions evaluated from 893 molecules by least squares analysis. In addition to the atoms introduced for method one, it can handle molecules that contain phosphorus and selenium atoms. This method works with a standard deviation of 0.50 logP units.

2. Method three is based on 222 atomic contributions calculated from 1868 molecules by least squares analysis. This method allows a calculation of logP with a standard deviation of 0.43 logP units and can handle molecules containing hydrogen, oxygen, nitrogen, sulfur, halogens and phosphorus atoms. If this method is applied to molecules with internal hydrogen bonds, the standard deviation is 0.83 logP units.