Development of Abraham Model Correlations for Describing Solute Transfer into Transcutol Based on Molar Solubility Ratios for Pharmaceutical and Other Organic Compounds

In silico studies of N-(4-tert-butylphenyl)-4-(3-chloropyridin-2-yl) piperazine-1-carboxamide derivatives as potent TRPV1 antagonists using 3D QSAR, ADMET and Molecular Docking

“…The level of difference between the binding a nity values of the complexes is directly related to the stability of the protein-ligand interactions [30]. interaction with GLU E: 570.…”

Abraham Model Descriptors for Vitamin K4: Prediction of Solution, Biological and Thermodynamic Properties

“…There is very li le published information regarding the physical, chemical, thermodynamic and pharmacokinetic properties of vitamin K4. The experiment-based solute descriptors that were just determined for vitamin K4 can now be used in conjunction with previously published Abraham model correlations to predict the vitamin's molar solubility in more than 100 different dry organic mono-solvents [23][24][25][26][27]49] and in more than 90 different ionic liquids [62], and to predict practical partition coefficients for many different biphasic aqueous-organic solvent extraction systems [49,[69][70][71][72]. The Abraham model correlations have also been developed for predicting the vapor pressure [73], standard molar enthalpies of vaporization [74] and sublimation [75] of organic compounds at 298.15 K, enthalpies of solvation of organic compounds dissolved in both water [76] and in more than 30 organic solvents of varying polarity and hydrogen-bonding character [77][78][79][80], as There is very little published information regarding the physical, chemical, thermodynamic and pharmacokinetic properties of vitamin K4.…”

“…The Abraham model correlations have also been developed for predicting the vapor pressure [73], standard molar enthalpies of vaporization [74] and sublimation [75] of organic compounds at 298.15 K, enthalpies of solvation of organic compounds dissolved in both water [76] and in more than 30 organic solvents of varying polarity and hydrogen-bonding character [77][78][79][80], as There is very little published information regarding the physical, chemical, thermodynamic and pharmacokinetic properties of vitamin K4. The experiment-based solute descriptors that were just determined for vitamin K4 can now be used in conjunction with previously published Abraham model correlations to predict the vitamin's molar solubility in more than 100 different dry organic mono-solvents [23][24][25][26][27]49] and in more than 90 different ionic liquids [62], and to predict practical partition coefficients for many different biphasic aqueous-organic solvent extraction systems [49,[69][70][71][72]. The Abraham model correlations have also been developed for predicting the vapor pressure [73], standard molar enthalpies of vaporization [74] and sublimation [75] of organic compounds at 298.15 K, enthalpies of solvation of organic compounds dissolved in both water [76] and in more than 30 organic solvents of varying polarity and hydrogen-bonding character [77][78][79][80], as well as a compound's blood-to-body fluid/tissue and air-to-body fluid/partition coefficients at 310 K [30][31][32][36][37][38]81,…”

“…Our recent efforts pertaining to solubility have focused on experimental measurements for crystalline nonelectrolyte solutes dissolved in select organic mono-solvents [14][15][16][17] and in binary aqueous-organic solvent mixtures [18][19][20][21][22]. The measured solubility data has been used in the calculation of the Abraham model solute descriptors [14][15][16][17] and in developing the Abraham model correlations for predicting the solubilities of pharmaceutical compounds in organic solvents used in recrystallization purifications and in co-solvency solubility enhancements [23][24][25][26][27]. Transcutol was one the recent organic solvents for which the predictive Abraham model expressions were reported [23].…”

“…The measured solubility data has been used in the calculation of the Abraham model solute descriptors [14][15][16][17] and in developing the Abraham model correlations for predicting the solubilities of pharmaceutical compounds in organic solvents used in recrystallization purifications and in co-solvency solubility enhancements [23][24][25][26][27]. Transcutol was one the recent organic solvents for which the predictive Abraham model expressions were reported [23]. We note that the Abraham model enables estimation of many other important pharmaceutical properties besides solubility.…”