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Aqueous and DMSO solubility modules in Quantum

Quantum 3.2 has a solubility calculation module. We are able to predict both water and DMSO solubiligy (S) in logarithmic units (logS) with accuracy within about one order of magnitude.

You can try the Quantum Solubility Module at no cost to you using the following form:

Comparison of the experimental LogS in water and DMSO and those calculated by Quantum 3.2.

The figure below represents the results of the  calculations for more than 1.300 and 60 compounds for aqueous and DMSO solubility examples, respectively. The white points on the aqueous solubility graph represent the LogS values calculated for a number of commercially available drugs taken from Drug Bank database, whereas the blue points show QUANTUM performance for a set of generic molecules taken from Virtual Computational Chemistry Lab [1]. The points on the DMSO solubility graph represent the LogS values calculated for a number of chemicals taken from Gaylord Chemical Corporation database. Root mean squared error is 0.81 and 1.0 logarithmic units for water and DMSO calculations.

Note that in the temperature range 20-25C the experimental values of logS are characterized by standard deviation of approx. 0.6 (see discussion in e.g. [1]). This means that QUANTUM calculations give the logarithmic solubility logS with accuracy comparable to that of chemical experiments.