Subject: aqueous solubilities of organic compounds

From: [email-masked]
Date: Fri, 15 Feb 2002 14:25:58 +0100

Dear CClers,

	currently I'm looking for methods and datasets for the prediction of
aqueous solubilities of organic (preferrably drug like) compounds. Though I
gained an overview about the literature published in this field and
commercial solutions offered to solve this problem, I doubt that this
overview is complete yet. Thus I would like to ask for your advice: are you
aware of methods to predict solubility ? Are you interested in an exchange
of experience dealing with different methods ? Did you ever come across
databases with experimentally determined solubilities, which might be
accessible ? Do you have own datasets, which you are willing to share ? 

Looking forward to hearing from you - all comments are appreciated. I will
provide a summary to the list. Sorry, if you received multiple copies of the
mail.

Cheers,

Christian
________________________________________________________________

   Dr. Christian Pilger

   Dept. Chemical Research / Structural Research
   J51-00-01
   Boehringer Ingelheim Pharma KG
   D-88397 Biberach/Germany
   Phone: 07351-545749
   Fax:     07351-5497924
   mailto: [email-masked]

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From: David Gallagher <[email-masked]>
Date: Fri, 15 Feb 2002 12:19:33 -0800

Hi Christian,
There is a zipped file which includes a water solubility QSPR  along with 
the calibration set of 156 environmentally significant organic molecules 
and water solubility data available at: 
http://www.cachesoftware.com/downloads/LogW.zip The QSPR uses descriptors 
calculated by MOPAC-COSMO. The r^2 correlation is 0.95.

It is located on: http://www.cachesoftware.com/cache/applications.shtml If 
you do not already have the CAChe software to open the files, you can 
download a free evaluation copy from the same site.

David Gallagher, Fujitsu