Partition CLOGP program

There are many theoretical expressions to estimate the partition coefficient besides Equation (3.100). The most commonly used one is the CLOGP program. CLOGP is a fragment method that can be expressed as ... 

For comparison, some simple correlations were obtained between biological activity and the octanol/water partition coefficients, as calculated by the CLOGP program of Leo (19). An example is seen in Figure 3, which shows an apparent parabolic relationship between the log(l/minimum dose for acute death) and log P. The two outlier structures may have poorly calculated log P values (the epoxide ring and the conjugated system are special features), or they may undergo special metabolic transformation. 

Nonadditivities of n-octanol/water partition coefficients [173] limit the applicability of the CLOGP program. There is experimental evidence that some polar compounds may not be as polar as expected from their chemical structures, due to a network of intramolecular hydrogen bonds [263]. 

Some complications arise in the calculation of partition coefficients of highly polar compounds and in the case of fragments not known to the program CLOGP. Possible improvements of CLOGP have been discussed [262]. 

Lipophilicity is characterized by estimated octanol/water partition coefficient (log K ), calculated using the CLOGP, 3. 4 PROLOGP, LOGKOW, and HINT programs, or it is estimated by comparison to experimental values for analogous compounds in the Pomona95 database. ... 

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