Computed Molecular Properties

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Beta Feature

Note that the compounds feature is currently in Beta, please reach out to [email protected] for assistance.

Every compound has certain key physicochemical properties that medicinal chemists are interested in. These properties give medicinal chemists an intuitive feel for the compound's behavior, especially since some of these properties have been enshrined as quantitative cutoffs in rules for druglike behavior, the most well known of which is Lipinski's Rule of 5.

The three most important physicochemical which Strateos is currently displaying for compounds are the molecular weight (MW), the clogP and the total polar surface area (TPSA). The clogP is a measure of the hydrophobicity of a compound. The TPSA is a measure of how much surface area the compound exposes to the surroundings. The molecular weight is also a proxy for size.

Taken together, all three of these properties impact key compound behavior such as solubility, permeability through cell membranes and rate of metabolism in the body. As such, therefore, their values serve as important flags for medicinal chemists. All of these displayed properties are theoretical measures calculated from the makeup of the molecules.