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Citation: WANG Yan-Ling, LI Jie, WANG Ren-Xiao. Computational Approaches to Estimating Octanol-Water Partition Coefficient and Water Solubility of Organic Compounds[J]. Acta Physico-Chimica Sinica, ;2010, 26(07): 1742-1754. doi: 10.3866/PKU.WHXB20100702 shu

Computational Approaches to Estimating Octanol-Water Partition Coefficient and Water Solubility of Organic Compounds

1.
Shanghai Institute of Organic Chemistry, State Key Laboratory of Bioorganic Chemistry, Chinese Academy of Sciences, Shanghai 200032, P. R. China

Received Date: 21 February 2010
Available Online: 11 May 2010

Octanol-water partition coefficient and water solubility are two important physicochemical properties of organic compounds in medicinal chemistry and environmental chemistry studies. They are used as critical parameters in quantitative structure-activity relationship (QSAR) studies to model the adsorption, distribution and metabolism of drugs in the living body and the distribution of organic compounds in naturenvironment. The most widely applied approaches to calculating octanol-water partition coefficients and water solubility can be roughly divided into two cate ries: fragment-addition models and descriptor-based models. This article provides a comprehensive review on these approaches, discusses their strengths and shortcomings, and provides an outlook for possible future developments in this area.
- Solubility,
- Octanol-water partition coefficient,
- Pharmacokinetic property,
- logP/logD,
- logS
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