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Drug Lipophilicity in QSAR Practice: II. Aspects of RM‐Determinations; Critics of RM‐Corrections; Interrelations with Partition Coefficients

 

作者: Karl P. Dross,   Raimund Mannhold,   Roelof F. Rekker,  

 

期刊: Quantitative Structure‐Activity Relationships  (WILEY Available online 1992)
卷期: Volume 11, issue 1  

页码: 36-44

 

ISSN:0931-8771

 

年代: 1992

 

DOI:10.1002/qsar.19920110107

 

出版商: WILEY‐VCH Verlag

 

关键词: lipophilicity: RMvalues;log P values (log Pobs, log P*, ∑f, C log P);antiarrhythmics;β‐blockers;phenothiazines;benzamides

 

数据来源: WILEY

 

摘要:

AbstractExperimental conditions for the derivation of precise RM‐values are examined; the importance and the theoretical background of the extrapolation to modifyer‐free conditions as well as the generally proposed pK‐correction for RMare discussed. Compounds included in this study stem from the following four classes of drugs: antiarrhythmics, β‐blockers, phenothiazines and benzamides.RM‐values of these compounds (determined in acetonitrile/buffer) are compared with experimentally determined (log Pobs, log P*) as well as calculated log P values (∑f, C log P). Best interrelation is found with non‐pK corrected data derived in a buffer to modifyer mixture 50/50. Comparison of the calculative approaches indicates a slight superiority of

 

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