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

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]...

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Veröffentlicht in:	International journal of pharmaceutics 2005-04, Vol.294 (1), p.185-192
Hauptverfasser:	Machatha, Stephen G., Yalkowsky, Samuel H.
Format:	Artikel
Sprache:	eng
Schlagworte:	Biological and medical sciences Calculated Comparison General pharmacology Medical sciences Octanol/water partition coefficient Octanols - chemistry Pharmaceutical technology. Pharmaceutical industry Pharmacology. Drug treatments Software - standards Water - chemistry
Online-Zugang:	Volltext
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Zusammenfassung:	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.
ISSN:	0378-5173 1873-3476
DOI:	10.1016/j.ijpharm.2005.01.023