ChemDraw: What is the difference between logP and ClogP

What is the difference between logP and ClogP?

They are just two different methods for calculating logP. Log(p) (partition coefficient for n-octanol/water) - three fragmentation methods are used to predict the log(p) values.

1. 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 log(p) units and can handle molecules containing hydrogen, oxygen, nitrogen, sulfur and halogens.

2. 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 which contain phosphorus and selenium atoms. This method works with a standard deviation of 0.50 log(p) units.

3. The third method is based on 222 atomic contributions calculated from 1868 molecules by least squares analysis. This method allows a calculation of log(p)'s with a standard deviation of 0.43 log(p) 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 log(p) units. ClogP 
   
   For full details, please contact BioByte www.biobyte.com