Estimating the Water Solubilities of Crystalline Compounds from Their Chemical Structures Alone

Journal of Chemical Information and Computer Sciences

Volumn 41, Issue 3-6, 2001, Pages 1355-1359

  McFarland, James W ^a   Avdeef, Alex ^b   Berger, Cynthia M ^b   Raevsky, Oleg A ^c  

^a Reckondat Consulting   (United States)

^b PION INC   (United States)

^c INSTITUTE OF PHYSIOLOGICALLY ACTIVE COMPOUNDS   (Russian Federation)

Author keywords

[No Author keywords available]

Indexed keywords

ADSORPTION; APPROXIMATION THEORY; HYDROGEN BONDS; MOLECULAR STRUCTURE; SYNTHESIS (CHEMICAL);

WATER-SOLUBLE DRUGS;

DRUG THERAPY;

EID: 0035470295     PISSN: 00952338     EISSN: None     Source Type: Journal    
DOI: 10.1021/ci0102822     Document Type: Article

References (26)

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16. From the MolPro Project. HYBOTPLUS is no longer available; it has been replaced by a superior version, HYBOTPLUS-2000. This new version gives comparable results but also runs about 100 times faster and is based on a larger data set. Contact Professor O. A. Raevsky, Institute of Physiologically Active Compounds, Chernogolovka, Moscow Region, 142432, Russia; e-mail: raevsky@ipac.ac.ru or Dr. J. W. McFarland, reckon.dat consulting, 217 Blood Street, Lyme, CT 06371-3509; e-mail: reckon.dat@attglobal.net.
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25. CLOGP refers to the logarithm of the partition coefficient of un-ionized species. The pSOL system of determining solubilities relies on this definition of log P. Yalkowsky and Valvani also intend this definition in their work. All too often, in the literature log P is used when in fact log D is what is meant. For a good review on this subject, see: Taylor, P. J. Hydrophobic Properties of Drugs. In Comprehensive Medicinal Chemistry, Volume 4. Quantitative Drug Design; Ramsden, C. A., Ed.; Pergamon Press: Oxford, 1990; pp 241-294.
26. +. log P (when CLOGP was used) or CLOGP (when log P was used), CMR, and MW.