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q-Mol: Physicochemical parameters calculations (16 parameters). Software.

q-Mol module calculates the following physicochemical parameters, which can be used in further ADME modeling (for instance, in physiology based pharmacokinetic model).

  • Solubility in H2O (g/l)
  • Solubility in DMSO (g/l)
  • Solubility in intestinal liq., pH=5, (g/l)
  • Solubility in intestinal liq., pH=6.5, (g/l)
  • LogP, water/octanol
  • LogD, intestinal liq./octanol, pH=5
  • LogD, intestinal liq/octanol, pH=6.5
  • LogD, blood/octanol, pH=7.4
  • pKa
  • PSA
  • Mol mass
  • H-bond donors
  • H-bond acceptors
  • NR, number of rotatable bonds
  • Lipinski-rule-of-5

The input information is molecular structure. The program has a user-friendly interface. It is not required special training.

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