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.