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MOLPRO Package


Physical Property Prediction - logP, logD, Solubility, pKa

The following prediction features are included in the ChemDBsoft MOLPRO package.

logP

  • logP is the octanol-water partition coefficient
  • It indicates whether a neutral molecule will prefer an aqueous or orgainic phase
  • The software's internal database contains values for >12,000 structures

logD

  • logD is the octanol-water distribution coefficient
  • It is a combination of pKa and logP
  • It produces an apparent partition coefficient for any pH value
  • The overall value can be broken down into a per species contribution

Aqueous Solubility

  • Determine the aqueous solubility of organic compounds for pH values from 0 to 14
  • The software's internal database contains values for >2000 structures
  • Useful in applications requiring purification by recrystallisation or in biomedical uptake
  • Important for studies of pharmaceutical oral absorption and toxicity of chemical compounds

pKa

  • pKa is the acid-base ionisation constant
  • It indicates whether a molecule or ion is likely to keep a proton at its ionisation centre(s)
  • It is available for a wide range of organic compounds
  • The software's internal database contains values for >16,000 structures