Thermodynamic solubility determination of khellin in eight mono-solvents at the range of 298.15 to 323.15 K

Abstract

Khellin is a medicinally important furanocoumarin class of natural product. It has led to the discovery of two first-in-class drugs, which embarks the potential of the scaffold for future research. The solubility estimation is one of the vital parameters during the preclinical development of the molecule. Thus, an objective of the present study was to determine the mole fraction solubility of khellin in eight mono-solvents at the temperature range of 298.15–323.15 K. The thermodynamic equilibrium solubility of khellin, correlated using non-linear multivariate analysis. The maximum mole fraction solubility of khellin at 323.15 K was observed as 1.525 × 10−2 in DMSO followed by 1-butanol (5.291 × 10−3), PEG 400 (5.111 × 10−3), ethanol (3.384 × 10−3), methanol (3.318 × 10−3), 2-propanol (2.533 × 10−3), PEG 200 (2.306 × 10−3) and water (9.02 × 10−5). We also studied the correlation of molecular electrostatic potential of khellin with its solubility. This data will be crucial for the drug discovery and development teams working on the medicinal chemistry of the khellin scaffold.