速報
計算化学的手法による水/オクタノール分配係数の研究
キーワード:
キーワード：Octanol-Water Partition Coefficient log??i??P??/i??,
Solvation free energy,
SCRF,
PCM,
SMD
2019 年 18 巻 5 号 p. 241-243
詳細
2019 年 18 巻 5 号 p. 241-243
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.
