Comparison of the octanol/water partition coefficients calculated by ClogP®, ACDlogP and KowWin® to experimentally determined values

Stephen G. Machatha; Samuel H. Yalkowsky

doi:10.1016/j.ijpharm.2005.01.023

Comparison of the octanol/water partition coefficients calculated by ClogP®, ACDlogP and KowWin® to experimentally determined values

Stephen G. Machatha
, Samuel H. Yalkowsky

Pharmacology and Toxicology

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

149 Scopus citations

Abstract

The experimental octanol/water partition coefficient data, of 108 compounds from the data set [Rytting, E., Lentz, K.A., Chen, X., Qian, F., Venkatesh, S., 2004. A quantitative structure-property relationship for predicting drug solubility in PEG 400/water cosolvent systems. Pharm. Res. 21, 237-244] was compared to calculated values using the computer programs ClogP^®, ACD/logPdb^® and KowWin^®. It was found that all the three programs have a user friendly interface but ClogP^® appears to be the more accurate predictor of log K_ow.

Original language	English (US)
Pages (from-to)	185-192
Number of pages	8
Journal	International Journal of Pharmaceutics
Volume	294
Issue number	1-2
DOIs	https://doi.org/10.1016/j.ijpharm.2005.01.023
State	Published - Apr 27 2005

Keywords

Calculated
Comparison
Octanol/water partition coefficient

ASJC Scopus subject areas

Pharmaceutical Science

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10.1016/j.ijpharm.2005.01.023

Cite this

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title = "Comparison of the octanol/water partition coefficients calculated by ClogP{\textregistered}, ACDlogP and KowWin{\textregistered} to experimentally determined values",

abstract = "The experimental octanol/water partition coefficient data, of 108 compounds from the data set [Rytting, E., Lentz, K.A., Chen, X., Qian, F., Venkatesh, S., 2004. A quantitative structure-property relationship for predicting drug solubility in PEG 400/water cosolvent systems. Pharm. Res. 21, 237-244] was compared to calculated values using the computer programs ClogP{\textregistered}, ACD/logPdb{\textregistered} and KowWin{\textregistered}. It was found that all the three programs have a user friendly interface but ClogP{\textregistered} appears to be the more accurate predictor of log Kow.",

keywords = "Calculated, Comparison, Octanol/water partition coefficient",

author = "Machatha, \{Stephen G.\} and Yalkowsky, \{Samuel H.\}",

year = "2005",

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doi = "10.1016/j.ijpharm.2005.01.023",

language = "English (US)",

volume = "294",

pages = "185--192",

journal = "International Journal of Pharmaceutics",

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publisher = "Elsevier B.V.",

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T1 - Comparison of the octanol/water partition coefficients calculated by ClogP®, ACDlogP and KowWin® to experimentally determined values

AU - Machatha, Stephen G.

AU - Yalkowsky, Samuel H.

PY - 2005/4/27

Y1 - 2005/4/27

N2 - The experimental octanol/water partition coefficient data, of 108 compounds from the data set [Rytting, E., Lentz, K.A., Chen, X., Qian, F., Venkatesh, S., 2004. A quantitative structure-property relationship for predicting drug solubility in PEG 400/water cosolvent systems. Pharm. Res. 21, 237-244] was compared to calculated values using the computer programs ClogP®, ACD/logPdb® and KowWin®. It was found that all the three programs have a user friendly interface but ClogP® appears to be the more accurate predictor of log Kow.

AB - The experimental octanol/water partition coefficient data, of 108 compounds from the data set [Rytting, E., Lentz, K.A., Chen, X., Qian, F., Venkatesh, S., 2004. A quantitative structure-property relationship for predicting drug solubility in PEG 400/water cosolvent systems. Pharm. Res. 21, 237-244] was compared to calculated values using the computer programs ClogP®, ACD/logPdb® and KowWin®. It was found that all the three programs have a user friendly interface but ClogP® appears to be the more accurate predictor of log Kow.

KW - Calculated

KW - Comparison

KW - Octanol/water partition coefficient

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UR - https://www.scopus.com/pages/publications/16244386216#tab=citedBy

U2 - 10.1016/j.ijpharm.2005.01.023

DO - 10.1016/j.ijpharm.2005.01.023

M3 - Article

C2 - 15814243

AN - SCOPUS:16244386216

SN - 0378-5173

VL - 294

SP - 185

EP - 192

JO - International Journal of Pharmaceutics

JF - International Journal of Pharmaceutics

IS - 1-2

ER -

Comparison of the octanol/water partition coefficients calculated by ClogP®, ACDlogP and KowWin® to experimentally determined values

Abstract

Keywords

ASJC Scopus subject areas

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