ACD/Solubility DB
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Predict aqueous solubility
at a given pH. View
the solubility profile and distribution of species across the full pH range (0–14) to better understand your compound(s) and improve solubility.
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Aqueous solubility is among the most fundamental molecular properties. It governs a range of physical phenomena related to the specific chemical compound including:
- Environmental fate.
- Human intestinal absorption.
- Effectiveness of in vitro screening assays.
- Product qualities of water-soluble chemicals.
An important feature of ACD/Solubility DB is its ability to assume a different pH for the aqueous layer. This software is frequently used by the pharmaceutical industry and its suppliers to filter libraries of compounds for a specified solubility range, by development chemists who seek to create chemical compounds with specific solubilities at a given pH, and by chemists involved in purification (by recrystallisation) and biomedical uptake of compounds.
In the science of drug discovery, knowledge of a compound's aqueous solubility can lead to an understanding of its pharmacokinetics, as well as an appropriate means of formulation. Solubility of organic compounds in water has become increasingly important for studies of oral absorption of pharmaceuticals and of the toxicity of chemical compounds.
Prediction of aqueous solubility with ACD/Solubility DB allows one to anticipate the characteristics of compounds before synthesis or before a sample is acquired. Such anticipation creates the opportunity for an incredible amount of focus.
- Medicinal Chemists can avoid making insoluble compounds.
- Specialists who acquire compound libraries for screening on behalf of their companies can avoid buying insoluble compounds.
- Screeners can adjust the target concentration to account for low solubility, or choose to avoid screening low solubility compounds.
- Formulators and Physical Pharmacists can anticipate the solubility profile of drugs before doing confirmation experiments. In short, accurate prediction of aqueous solubility can focus drug discovery research on appropriate compounds and shunt effort away from active compounds with very poor probability of in vivo success.
Since prediction can be done in the absence of a physical sample, these benefits can impact the drug discovery cycle at an early stage.
For more resources and information about the software, review the links on the left-hand navigation pane.
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