計算化学的手法による水/オクタノール分配係数の研究  [in Japanese] The Study of the Octanol-Water Partition Coefficient by the Computational Chemistry Method  [in Japanese]

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Author(s)

Abstract

<p>The octanol–water partition coefficient (log<i>P</i>) is not only an important index value of the hydrophobicity (or hydrophilicity) of a substance, but it is possible to predict the absorbability and accumulation of organic compounds in the living body, and application to the development of new drugs can be expected. In this paper, the log<i>P</i> values of compounds were predicted by solvation free energy calculation using packaged software, Gaussian09. In calculations of free energy in solution, we used CPCM, IEFPCM and SMD methods in the SCRF methods and compared the log<i>P</i> calculated by those methods with that observed by experiments. The results suggest that the SMD method gave better results than the other two.</p>

<p>The octanol–water partition coefficient (log<i>P</i>) is not only an important index value of the hydrophobicity (or hydrophilicity) of a substance, but it is possible to predict the absorbability and accumulation of organic compounds in the living body, and application to the development of new drugs can be expected. In this paper, the log<i>P</i> values of compounds were predicted by solvation free energy calculation using packaged software, Gaussian09. In calculations of free energy in solution, we used CPCM, IEFPCM and SMD methods in the SCRF methods and compared the log<i>P</i> calculated by those methods with that observed by experiments. The results suggest that the SMD method gave better results than the other two.</p>

Journal

  • Journal of Computer Chemistry, Japan

    Journal of Computer Chemistry, Japan 18(5), 241-243, 2019

    Society of Computer Chemistry, Japan

Codes

  • NII Article ID (NAID)
    130007815056
  • Text Lang
    JPN
  • ISSN
    1347-1767
  • Data Source
    J-STAGE 
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