Library

log P

* Papers with Sirius co-authors


* Ràfols, C. Bosch, E. Ruiz R, Box, K. J, Reis, M. Ventura, C. Santos, S. Araújo,M.E. F, Martins. Acidity and Hydrophobicity of Several New Potential Antitubercular Drugs: Isoniazid and Benzimidazole Derivatives.  J. Chem. Eng. Data, 2012, 57 (2), 330–338

Ballatore, C.; Soper, J. H.; Piscitelli, F.; James, M.; Huang, L.; Atasoylu, O.; Huryn, D. M.; Trojanowski, J. Q.; Lee, V. M.; Brunden, K. R.; Smith, A. B., Cyclopentane-1,3-dione: A Novel Isostere for the Carboxylic Acid Functional Group. Application to the Design of Potent Thromboxane (A2) Receptor Antagonists. J Med Chem 2011, 54 (19), 6969-83.

* Sköld, C. Winiwarter, S. Johan Wernevik, J. Bergström, F. Engström, L. Allen, R. Box, K. Comer, J. Mole, J. Hallberg, A. Lennernäs, H. Lundstedt, T. Ungell, A-L. Karlén, A. Presentation of a Structurally Diverse and Commercially Available Drug Data Set for Correlation and Benchmarking Studies. J. Med. Chem. 2006, 49(23), 6660-6671

* Box, K. Comer, J. Huque, F. Correlations between PAMPA permeability and log P. In Pharmacokinetic profiling in drug research: biological, physicochemical and computational strategies, editors Testa, B. Krämer, S D. Wunderli- Allenspach, H. Folkers, G. Wiley-VCH (Weinhem), 2006 pp 243-257

Mandic, Z. Gabelica, V. Ionization, Lipophilicity and solubility properties of repaglinide. J Pharm. Biomed. Anal. 2006, 41, 866-871.

*Gocan, S. Cimpan, G. Comer, J. Lipophilicity Measurements by Liquid Chromatography. Adv.Chromat. 2006, 44, 79-176.

*Comer, J.E.A. High throughput measurement of logD and pKa. In Drug Bioavailability. Estimation of Solubility, Permeability and Bioavailability, eds. Artursson, P. Lennernas, H van de Waterbeemd, H. Methods and Principles in Medicinal Chemistry 18. 2003, pp 21-45 Wiley-VCH (Weinheim)

Warhurst, D C. Steele, J C. Adagu, I S. Craig, J C. Cullander, C. Hydroxychloroquine is much less active than chloroquine against chloroquine-resistant Plasmodium falciparum, in agreement with its physicochemical properties. J. Antimicrob. Chemother. 2003, 52(2), 188-193.

Hansen, M. Potschka, H. Brandt, C. Löscher, W. Dannhardt, G. Hydantoin-Substituted 4,6-Dichloroindole-2- carboxylic Acids as Ligands with High Affinity for the Glycine Binding Site of the NMDA Receptor. J. Med. Chem. 2003, 46, 64-73

Nielsen, C.U. Supuran, C T. Scozzafava, A. Frokjaer, S. Steffansen, B. Brodin, B. Transport characteristics of L-carnosine and the anticancer derivative 4-toluensulfonylureido-carnosine.  Pharm. Res. 2002, 19(9), 1337-1344

Comer, J.; Tam, K., Lipophilicity Profiles: Theory and Measurement. In Pharmacokinetic Optimization in Drug Research: Biological, Physicochemical and Computational Strategies, Testa, B.; vandeWaterbeemd, H.; Folkers, G.; Guy, R., Eds. VHCA: Zurich, 2001; pp 275-304.

van Balen, G.P. Caron, G. Ermondi, G. Pagliara, A. Grandi, T. Bouchard, G. Fruttero, R. Carrupt, P-A. Testa, B. Lipophilicity behaviour of the zwitterionic antihistamine cetirizine in phospatidylcholine liposomes/water systems. Pharm. Res. 2001, 18(5), 694-701

Gobry, V.; Bouchard, G.; Carrupt, P. A.; Testa, B.; Girault, H. H., Physicochemical characterization of sildenafil: Ionization, lipophilicity behavior, and ionic-partition diagram studied by two-phase titration and electrochemistry. Helv. Chim. Acta 2000, 83 (7), 1465-1474.

*Caron, G.; Steyaert, G.; Pagliara, A.; Reymond, F.; Crivori, P.; Gaillard, P.; Carrupt, P. A.; Avdeef, A.; Comer, J.; Box, K. J.; Girault, H. H.; Testa, B., Structure-lipophilicity relationships of neutral and protonated beta-blockers Part I Intra- and intermolecular effects in isotropic solvent systems. Helv. Chim. Acta 1999, 82 (8), 1211-1222.

Franke, U. Munk, A. Wiese, M. Ionization constants and distribution coefficients of phenothiazines and calcium channel antagonists determined by a pH-metric method and correlation with calculated partition coefficients. J. Pharm. Sci. 1999, 88(1), 89-95

Balon, K.; Riebesehl, B. U.; Muller, B. W., Drug liposome partitioning as a tool for the prediction of human passive intestinal absorption. Pharm. Res. 1999, 16 (6), 890-896.

Megson, I. L.; Morton, S.; Greig, I. R.; Mazzei, F. A.; Butler, A. R.; Caron, A.; Fruttero, R.; Webb, D. J., N-substituted analogues of S-nitroso-N-acetypenicillamine: chemical stability and prolonged nitric oxide mediated vasodilation in isolated rat femoral arteries. Br. J. Pharmacol. 1999, 126, 639-648.

Balon, K.; Riebesehl, B. U.; Muller, B. W., Determination of liposome partitioning of ionizable drugs by titration. J. Pharm. Sci. 1999, 88 (8), 802-806.

Kramer, S. D.; Gautier, J. C.; Saudemon, P., Considerations on the potentiometric log P determination. Pharm Res 1998, 15 (8), 1310-1313.

Winiwarter, S.; Bonham, N. M.; Ax, F.; Hallberg, A.; Lennernas, H.; Karlen, A., Correlation of human jejunal permeability (in vivo) of drugs with experimentally and theoretically derived parameters. A multivariate data analysis approach. J. Med. Chem. 1998, 41 (25), 4939-4949.

Fruttero, R.; Caron, G.; Fornatto, E.; Boschi, D.; Ermondi, G.; Gasco, A., Mechanisms of liposomes/water partitioning of (p-methylbenzyl)alkylamines. Pharm. Res. 1998, 15 (9), 1407-1413.

* Avdeef, A.; Box, K. J.; Comer, J. E.; Hibbert, C.; Tam, K. Y., pH-metric logP 10. Determination of liposomal membrane-water partition coefficients of ionizable drugs. Pharm Res 1998, 15 (2), 209-15.

Caron, G.; Gaillard, P.; Carrupt, P. A.; Testa, B., Lipophilicity behavior of model and medicinal compounds containing a sulfide, sulfoxide, or sulfone moiety. Helv. Chim. Acta 1997, 80 (2), 449-462.

McFarland, J. W.; Berger, C. M.; Froshauer, S. A.; Hayashi, S. F.; Hecker, S. J.; Jaynes, B. H.; Jefson, M. R.; Kamicker, B. J.; Lipinski, C. A.; Lundy, K. M.; Reese, C. P.; Vu, C. B., Quantitative structure-activity relationships among macrolide antibacterial agents: In vitro and in vivo potency against Pasteurella multocida. J. Med. Chem. 1997, 40 (9), 1340-1346.

Herbette, L. G.; Vecchiarelli, M.; Leonardi, A., Lercanidipine: Short Plasma Half-Life, Long Duration of Action. J. Cardiovasc. Pharmacol. 1997, 29, S19-S24.

Pagliara, A.; Carrupt, P. A.; Caron, G.; Gaillard, P.; Testa, B., Lipophilicity profiles of ampholytes. Chem. Rev. 1997, 97 (8), 3385-3400.

Takácsné Novák K., Practical aspects of partition measurements according to GLP rules. Acta Pharm Hung. 1997, 67(5):179-91.

Chamberlain, K.; Evans, A. A.; Bromilow, R. H., 1-octanol/water partition coefficient (K-ow) and pK(a) for ionisable pesticides measured by a pH-metric method. Pestic. Sci. 1996, 47 (3), 265-271.

Caron, G.; Pagliara, A.; Gaillard, P.; Carrupt, P. A.; Testa, B., Ionization and partitioning profiles of zwitterions: The case of the anti-inflammatory drug azapropazone. Helv Chim Acta 1996, 79 (6), 1683-1695.

* Avdeef, A.; Barrett, D. A.; Shaw, P. N.; Knaggs, R. D.; Davis, S. S., pH-Metric logP .7. Octanol-, chloroform-, and propylene glycol dipelargonat-water partitioning of morphine-6-glucoronide and other related opiates. J. Med. Chem. 1996, 39 (22), 4377-4381.

* Takács-Novák, K.; Avdeef, A., Interlaboratory study of log P determination by shake-flask and potentiometric methods. J. Pharm. Biomed. Anal. 1996, 14 (11), 1405-1413.

* Avdeef, A., Assessment of Distribution-pH Profiles. In Lipophilicity in Drug Action, Pliska, V.; Testa, B.; Van de Waterbeemd, H., Eds. VCH: Weinhem, 1995; pp 109-139.

* Comer, J. E. A.; Avdeef, A.; Box, K. J., Limits for successful neasurement of pKa and logP by pH-metric titration. Am. Lab. 1995, 4, 36C-36I.

* Comer, J.; Chamberlain, K.; Evans, A., Validation of pH-metric technique for measurement of pKa and logPow of ionizable herbicides. SAR QSAR Environ. Res. 1995, 3, 307-313.

Karajiannis, H.; Van de Waterbeemd, H., The prediction of the lipophicility of peptidomimetics. A comparsion between experimental and theoretical lipophilicity values of renin inhibitors and their building blocks. Pharmaceutica Acta Helvetiae 1995, 70, 67-77.

Smith, P. H.; Chamberlain, K.; Sugars, J. M.; Bromilow, R. H., Fungicidal activity of N-(2-cyano-2-methoxiaminoacetyl)amino acids and their derivatives. Pestic. Sci. 1995, 44, 219-224.

DeRuiter, H.; Straatman, K. R.; Meinen, E., Influence of two fatty amine surfactants on foliar absorption, translocation, and efficacy of 2,4-D triethanolamine salt. J. Agric. Food Chem. 1995, 43 (12), 3093-3097.

Herbette, L. G.; Vecchiarelli, M.; Trummlitz, G., NSAID Mechanism of Action: Membrane Interactionsin the Role of Intracellular Pharmacokinetics. In Vane, Botting, Botting, Eds. 1995; pp 85-102.

* Avdeef, A.; Box, K. J.; Takács-Novák, K., pH-metric log-p .6. Effects of sodium, potassium, and n-CH3-d-glucamine on the octanol water partitioning of prostaglandins E1 and E2. J Pharm Sci 1995, 84 (5), 523-529.

* Comer, J., The acid test. Ionization and lipophilicity of drugs; influence on biological activity. Chem. Br. 1994, (12), 983-986.

* Slater, B.; McCormack, A.; Avdeef, A.; Comer, J. E. A., pH-Metric logP. 4. Comparison of Partition Coefficients Determined by Shake-Flask, HPLC and Potentiometric Methods. J. Pharm. Sci 1994, 83, 1280-1283.

* K. Takács-Novák, A. Avdeef, K.J. Box, B. Podyani and G. Szasz; J. Pharm. Biomed. Anal. 1994, 12, 1369-1377; pH-Metric logP.5. Determination of Protonation Macro- and Micro-Constants and Octanol/Water Partition Coefficient of the Anti-Inflammatory Drug Niflumic.

*A. Avdeef and J.E.A. Comer in: C.G. Wermuth (Ed.), QSAR and Molecular Modelling, ESCOM Science Publishers BV: Leiden, 1993, pp. 386, 387; Measurement of pKa and logP of Water-Insoluble Substances by Potentiometric Titration.

* A. Avdeef, J. Pharmaceut. Sci. 1993, 82, 183-190; pH-Metric logP.2. Refinement of Partition Coefficients and Ionization Constants of Multiprotic Substances.

* Avdeef, A., pH-Metric logP. 1. Difference Plots for Determining Ion-Pair Octanol-Water Partition Coefficients of Multiprotic Substances. Quantitative Structures - Activity Relationships 1992, 11, 510-517.

* A.Avdeef in: C. Silipo and A. Vittoria (Eds.), QSAR: Rational Approaches to the Design of Bioactive Compounds, Elsevier: Amsterdam, 1991, pp. 119-122; Fast Simultaneous Determination of logP and pKa by Potentiometry: para- Alkoxyphenol Series (Methoxy to Pentoxy)