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The following message was posted to: PharmPK
Can someone suggest good articles/review papers on
correlation between calculated/predicted log P and
experimentally obtained logP. Is it fair to say that
in general there is a good correlation between the
two?
Rostam
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The following message was posted to: PharmPK
Rostam,
ClogP is one of the oldest logP predictions. A number of newer models
now
exist that outperform it. For any of these, there will be a certain RMS
error. Modern predictions for logP show RMS errors of less than 0.3 for
large data sets (>10,000 compounds). I don't know for sure, but I would
guess ClogP is probably more like 0.4-0.5 across a similar size
database.
Dearden published a comparison a couple of years ago and ClogP was well
below other software in accuracy.
Perhaps more important is - what is logD at physiological pH? Predicting
logD at any pH requires both good prediction of logP for the neutral
species
and accurate pKa(s) to account for ionization. Two compounds with the
same
logP can have very different logD at pH 7.4, for example, resulting in
very
different in vivo behavior.
My favorite program is the one that was top-ranked by the Dearden
comparison
- our ADMET Predictor(tm) (surprise!), which uses complete microspecies
calculations for pKa calculations and provides both logP and logD at
your
specified pH as outputs.
Walt Woltosz
Chairman & CEO
Simulations Plus, Inc. (AMEX: SLP)
1220 W. Avenue J
Lancaster, CA 93534-2902
U.S.A.
http://www.simulations-plus.com
Phone: (661) 723-7723
FAX: (661) 723-5524
E-mail: walt.-at-.simulations-plus.com
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The following message was posted to: PharmPK
Rostam,
Here is a site where logD, logP for 34 compounds calculated and
predicted values are sited. A correlation is also done.
http://www.chemsilico.com/CS_prLogD/LDcomp.html
http://www.chemsilico.com/CS_prLogD/LDexp.html
Gurpreet Saini
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Copyright 1995-2010 David W. A. Bourne (david@boomer.org)