The basic principle of Hansen Solubility Parameters (HSP) is that “like dissolves like”.
Hansen’s solubility parameters (HSP) of oral drugs for coronas were calculated in three different parts.
However, some say they don’t understand the point of dividing it.
Let’s take Molnupiravir (Merck) as an example.
If you have such a compound, first, do a dissolution test with a solvent whose HSP is known.
Then, plot the HSP components dD, dP, dH in 3D.
The result of the dissolution test is the Hansen sphere, where the solvents that dissolve are inside and the solvents that do not dissolve are outside. (This is done by HSPiP software.)
In the lower canvas, you can see many small blue spheres. Each one of them represents a solvent. Click on a sphere. You can see which solvent is the sphere. These 88 solvents are the solvents that Dr. Hansen used in his early dissolution tests.
Here, no dissolution test is performed.
I use Y-MB to estimate the HSP of the solute from the molecular structure. This is also easy to do if you have HSPiP software.
If you have HSPiP software, you can do this easily. The red sphere shows the calculated values of the whole structure, left side, middle and right side of Molnupiravir. If you click on the sphere, you can see which one it is. A large green sphere with a radius of 5 is shown around the whole of Mornupiravir. This green sphere is called Hansen’s dissolution sphere. Drag the canvas to find out what solvents are in or near the sphere.
Drag=Rotate, Drag+Shift=Magnify, Drag+Command key or Alt key=Move
You will find aniline, 1,4-dioxane, m-cresol, DMF, DMSO, and morpholine. This means that the structures from the middle to the right are soluble in very polar solvents.
This means that the structures on the right side from the middle are soluble in very polar solvents, which means that they are soluble not only in solvents, but also in viruses and other living organisms with similar HSP.
Also, very interestingly, the structure on the left side is located at a lower polarity. Is it possible that there is a virus or a living organism that has a series of such HSP structures at a certain distance?
When we do the actual solubility test, we use this information to efficiently select the solvents for the test. We will use HSPiP software to design the solvent mixture for the test.
HSPiP software has built-in RDKit, so it is easy to get the 3D structure. The HSPiP software has built-in RDKit, so it is easy to get the 3D structure, and it is also easy to display the structure, charge and molecular orbital (CNDO/2).
The one-stop service for thermodynamic properties produced by Y-MB, topological identifiers produced by RDKit, and results of molecular orbital calculations has made it possible to perform material informatics (MI) and machine learning (ML) to design AI.
The creation of these identifiers and the software for analysis are the two wheels of the car. pirika.com also produces tools for analysis, such as GROVE and MIRAI.