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Anyone know of a software package (shareware, perhaps) that performs Log
P calculations?
I know of software packages & suites that contain this, but a stand
alone program would be most appreciated.
Thank you in advance.
Cheers!
--
George D. 'Merlin' McCallion, Research Chemist
Department of Anesthesiology
The Children's Hospital of Philadelphia
Post Office Box 143
Bala-Cynwyd, PA 19004-0143
Office: 1.215.590.6894
Fax: 1.215.590.4443
Email: medchem.at.home.com
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[The domain Richard provided (medchem.claremont.edu) didn't work for
me when I tried it this evening so I did a little searching and found
http://www.biobyte.com/~clogp/bb/index.html. This is the address of a
clogp page provided by BioByte. There are (apparently) demo versions
for VAX, Macintosh, and Windows machines. There is a list of clogp
results at
http://clogp.pomona.edu/medchem/chem/clogp/drugs/index.html - db]
Merlin:
The most authoritative is the "ClogP" package that originates from the work
of Hansch and his group at Pomona College, CA. I don't know about now, but
there was a date-limited demo available from a website. This demo was a
Macintosh implementation -- I do not know if there is a PC implementation.
Contact details are below.
As with all calculated physicochemical quantities, there are the inevitable
errors. When I checked ClogP, some of its calculated results were in error
by up to one log unit. I personally don't trust them, unless it's for
getting preliminary "ranging" values prior to doing actual measurements. I
felt that the most useful part of ClogP was the listing that it had of
measured logP values.
Contact information
You can reach us by mail:
Biobyte
P.O Box 517
Claremont, CA 91711 USA
or by FAX:
909-624-5509
or electronically:
clogp.at.medchem.claremont.edu (email)
http://medchem.claremont.edu (World-Wide-Web)
ftp.at.medchem.claremont.edu (anonymous FTP)
Al Leo, chemistry
David Hoekman, programming
Dave Leo, business administration
Mike Medlin, license administration
Hope this is useful
Regards
Richard
Richard J. Prankerd, PhD
Senior Lecturer
School of Pharmacy Phone: INT + (617) 3365-3179
University of Queensland Fax: INT + (617) 3365-1688
St Lucia QLD 4072 richard.at.pharmacy.uq.edu.au
AUSTRALIA http://www.uq.edu.au/pharmacy/rprank.html
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[Two replies - db]
X-Sender: u2rc9dcl.at.mailserver
Date: Mon, 30 Aug 1999 08:44:26 -0400
To: PharmPC.at.boomer.org
=46rom: "Daniel C. Leggett"
Subject: Re: PharmPC Log P
Cc: medchem.at.home.com
You might try http://esc.syrres.com/esc.htm
http://esc.syrres.com/~esc1/estsoft.htm
---
=46rom: KLAUS-PETER.VOGES.KV.at.bayer-ag.de
To: " - *PharmPC.at.boomer.org"
Subject: Antwort: PharmPC Log P
Date: Mon, 30 Aug 1999 11:48:21 +0200
Dear all,
Sirius (distributed by Heath Scientific Company Ltd) have a nice little
software to measure and calculate PKa-values and logP-values. This requires =
a
microtitrator also distributed by them. Heath Scientific is accessible via
science.at.easynet.co.uk or http://www.science.org.uk.
ACD/LogP calculates accurate octanol/water partition coefficients, logP, in
most cases to an accuracy of =B10.3 or
better. The ACD/LogP internal database contains over 5,000 experimental logP
values. For details about the algorithm
and database statistics on ACD/LogP for Windows, visit the ACD/LogP Product
Page (http://www.acdlabs.com/products/phys_chem_lab/).
I do not know about shareware.
Klaus-Peter
(Dr. Klaus-Peter Voges,
Bayer AG, PH-OP-Elb-CD-QC/AD)
PharmPC Discussion List Archive Index page
David Bourne (david@boomer.org)