ENERGY ASPECTS OF OIL-WATER PARTITION LEADING TO THE NOVEL HYDROPHOBIC PARAMETERS FOR THE ANALYSIS OF QUANTITATIVE STRUCTURE-ACTIVITY-RELATIONSHIPS

被引：31

作者：

DA, YZ ^{[1
]}

ITO, K ^{[1
]}

FUJIWARA, H ^{[1
]}

机构：

[1] OSAKA UNIV,FAC PHARMACEUT SCI,1-6 YAMADA OKA,SUITA,OSAKA 565,JAPAN

来源：

JOURNAL OF MEDICINAL CHEMISTRY | 1992年 / 35卷 / 18期

关键词：

D O I：

10.1021/jm00096a014

中图分类号：

R914 [药物化学];

学科分类号：

100701 ;

摘要：

Partition properties, that is partition coefficients and enthalpies (DELTA-H(p)-degrees) and entropies (DELTA-S(p)-degrees) of partition, have been measured for 50 benzoic acida in the 1-octanol/water system, and their role in QSAR (quantitative structure-activity relationship) analysis examined. The novel hydrophobic parameters have been introduced as a result of the separation of the Gibbs free energy term into the corresponding enthalpy and entropy terms. Application of these novel parameters to some available biological activity data supported the usefulness of these parameters in QSAR analysis. Relative contributions of the enthalpy and entropy terms are also discussed.

引用

页码：3382 / 3387

页数：6

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