Relative partition coefficients from partition functions: A theoretical approach to drug transport

J.W. Essex; C.A. Reynolds; W.G. Richards

doi:10.1039/C39890001152

Relative partition coefficients from partition functions: A theoretical approach to drug transport

J.W. Essex, C.A. Reynolds, W.G. Richards

Research output: Contribution to journal › Article › peer-review

41 Citations (Scopus)

Abstract

The free-energy perturbation method has been applied to the calculation of the difference in partition coefficients (P) between methanol and ethanol partitioned between water and carbon tetrachloride; calculated and experimental values agree to within 0.06 log P units.

Original language	English
Pages (from-to)	1152-1154
Number of pages	3
Journal	Journal of the Chemical Society, Chemical Communications
Volume	16
DOIs	https://doi.org/10.1039/C39890001152
Publication status	Published - 1989
Externally published	Yes

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abstract = "The free-energy perturbation method has been applied to the calculation of the difference in partition coefficients (P) between methanol and ethanol partitioned between water and carbon tetrachloride; calculated and experimental values agree to within 0.06 log P units.",

author = "J.W. Essex and C.A. Reynolds and W.G. Richards",

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AU - Richards, W.G.

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DO - 10.1039/C39890001152

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Relative partition coefficients from partition functions: A theoretical approach to drug transport

Abstract

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