Sunday 8 March 2009


Because I like cheminformatics tools and because I got a nice e-email, here is one: Osiris Property Explorer. It lets you predict pharmaceutically relevent properties of a molecule and it computes absolute configurations in chiral molecules.

This is what it looks like with my test molecule.

You can see that the two chiral centers are of S configuration.

More important it has a druglikeness of 1.8 and no Toxicity Risks. So it would make sense to pay me huge amounts of money for a patent and start building a plant for large scale production. Because with this kind of a druglikeness it does not matter much that it has a high octanol/water partition coefficient, is not soluble in water, and has a rather high mass ...

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