Simulations Plus

One of the keys to understanding how a drug will dissolve in vivo is to know how soluble it will be in the very different environments of the stomach, small intestine, and colon. Most solubility measurements generated by pharmaceutical companies are done either in water or in buffer solutions that maintain a specific pH. It is critical, however, that the in vitro test conditions mimic the in vivo environment as closely as possible.

Using the biologically relevant gastrointestinal media first developed by Dr. Jennifer Dressman and her team of researchers, Simulations Plus funded a series of experiments (with a single laboratory to ensure consistent experimental protocols were followed) to measure the equilibrium solubilities of 160 drugs and drug-like molecules in three biologically relevant fluids: fasted state simulated gastric fluid (FaSSGF), fasted state simulated intestinal fluid (FaSSIF), and fed state simulated intestinal fluid (FeSSIF). The contents for each recipe are shown below:

 BioRel-Conditions1.jpg

The Biorelevant Solubility Database is now available to license. Information for each compound includes:

  • Chemical structure
  • Measured FaSSIF, FeSSIF, and FaSSGF solubility
  • Experimental aqueous solubility (from literature references and the AQUASOL database)

Use this data to:

  • Calibrate your in-house experimental methods & techniques
  • Gain insight into how solubilities change in vivo from what is typically measured in the lab
  • Augment your internal database with high quality measurements for diverse, well-known compounds
  • Build internal in silico models with ADMET ModelerTM to screen new molecules
  • Define your inputs for GastroPlusTM and DDDPlusTM simulations

For further information about licensing this database, please contact:

Mr. John DiBella
Vice President, Marketing & Sales
+1-661-723-7723 ext. 244
john.dibella@simulations-plus.com