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"Structural" logP increment
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Jacob

Joined: 05 May 2016
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Link to postPosted: Wed Jun 15, 2016 8:38 pmPost subject: "Structural" logP increment Reply with quote

Hi,

What exactly is the structural logP increment, as in the getStructurallogPIncrement() method? It seems to be some kind of supplement/correction factor to the sum of the atomic logP's? It doesn't really seem to be mentioned anywhere what it represents or how it's calculated.

Daniel
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Joined: 22 Jan 2012
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Link to postPosted: Fri Jun 17, 2016 10:22 amPost subject: Reply with quote

Hi, 

When we calculate logP, the configuration of atoms in the molecule can be such that it can trigger a secondary effect on the distribution of the molecule in the octanol/water system. This is typically an intra-molecular effect such as H-bonds or effects of ionized groups onto each other etc. This is expressed in the structural increment, which is then added to the regular sum of atomic logP contributions. This increment is usually fine-tuned in our model to express the secondary effects of intra-molecular forces.

We have a short description of our logP model with references as well here:

https://docs.chemaxon.com/display/docs/logP+Plugin

Daniel

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