Article ID: 1386 - Last Modified: June 3, 2011
Which physical properties does QikProp predict?
QikProp predicts, for drug candidate molecules, a number of properties that are useful in determining such characteristics as bioavailability and pharmacodynamics. QikProp predicts the properties listed below.
- Octanol/water partition coefficient (log Po/w)
- Blood/brain partition coefficient (log BB)
- Aqueous solubility (log S)
- Caco-2 cell permeability (PCaco)
- MDCK cell permeability (PMDCK)
- Skin permeability (log Kp)
- Free energy of solvation in water
- Free energy of solvation in octanol
- Free energy of solvation in hexadecane
- Polarizability
- CNS Activity
- Ionization potential
- Electron affinity
- Number of likely metabolic reactions (metabol)
- Prediction of binding to human serum albumin (QPlogKhsa)
- Human oral absorption
- Maximum transdermal transport rate
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