The Study of the Octanol-Water Partition Coefficient by the Computational Chemistry Method
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- KODAMA Koichi
- 国際高等専門学校 金沢大学大学院自然科学研究科
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- SYAH Arwan
- 金沢大学大学院自然科学研究科
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- KAWAGUCHI Kazutomo
- 金沢大学大学院自然科学研究科
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- MATSUI Toru
- 筑波大学大学院数理物質科学研究科
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- NAGAO Hidemi
- 筑波大学大学院数理物質科学研究科
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- SHIGETA Yasuteru
- 金沢大学大学院自然科学研究科
Bibliographic Information
- Other Title
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- 計算化学的手法による水/オクタノール分配係数の研究
Description
<p>The octanol–water partition coefficient (logP) 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 logP 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 logP 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
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- Journal of Computer Chemistry, Japan
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Journal of Computer Chemistry, Japan 18 (5), 241-243, 2019
Society of Computer Chemistry, Japan
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Keywords
Details 詳細情報について
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- CRID
- 1390565134838641280
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- NII Article ID
- 130007815056
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- ISSN
- 13473824
- 13471767
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- Text Lang
- ja
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- Data Source
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- JaLC
- Crossref
- CiNii Articles
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- Abstract License Flag
- Disallowed