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ElogP(oct): A tool for lipophilicity determination in drug discovery

Lombardo, F; Shalaeva, MY; Tupper, KA; Gao, F; Abraham, MH; (2000) ElogP(oct): A tool for lipophilicity determination in drug discovery. Journal of Medicinal Chemistry , 43 (15) 2922 - 2928.

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Abstract

We present an RP-HPLC method, for the determination of logP(oct) values for neutral drugs, which combines ease of operation with high accuracy and which has been shown to work for a set of 36 molecules comprised largely of drugs. The general features of the met-hod are as follows: (i) compound sparing (less than or equal to 1 mt of a 30-50 mu g/mL solution needed), (ii) rapid determinations (20 min on average), (iii) low sensitivity to impurities, (iv) wide lipophilicity range (6 logP(oct) units), (v) good accuracy, (vi) excellent reproducibility. a linear free energy relationship (LFER) analysis, based on solvation parameters, shows that the method encodes the same information obtained from a shake-flask logP(oct) determination. To the best of our knowledge a similar performance, on a set of noncongeneric drugs, has not been previously reported. We refer to the value generated via this method as ElogP(oct)

Type:Article
Title:ElogP(oct): A tool for lipophilicity determination in drug discovery
Additional information:Journal Article JUL 27 339DL Lombardo F Pfizer Inc, Div Cent Res, Mol Properties Grp, MS 8118W-220, Groton, CT 06340 USA J MED CHEM
Keywords:analysis, As, CONSTANTS, DRUG, DRUGS, energy, FEATURES, LFER, LIPOPHILICITY, LOG-P, MED, MOLECULES, MS, OCTANOL, OPERATION, PARAMETER, PARAMETERS, performance, PERFORMANCE LIQUID-CHROMATOGRAPHY, RANGE, RETENTION, RP HPLC, RP-HPLC, Sensitivity, SOLUBILITY, SOLVATION, STATIONARY PHASES, USA, VALUES, WATER PARTITION- COEFFICIENTS
UCL classification:UCL > School of BEAMS > Faculty of Maths and Physical Sciences > Chemistry

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