Table 2.
Physiochemical data of rivaroxaban
| Parameter | Reported value | Value used in this study |
|---|---|---|
| Lipophilicity | 2.275 | |
| cLog P | 2.39a | |
| cLog MA | 2.39a | |
| Plasma protein binding in adults | ||
| Plasma f u | 5.1 % [45] | 5.1 %b |
| Solubility | ||
| Water solubility | 7 mg/Lb | |
| Solubility in FaSSIF/used in fasted state | 20 mg/Lb | 20 mg/L |
| Solubility in FeSSIF/used in fed state | 80 mg/Lb | 80 mg/L |
| Molecular weight | 435.89 g/molb | 435.89 g/mol |
| Intestinal permeability coefficient | ||
| In the small intestine | 4.74 × 10−6 cm/s | |
| In the large intestine | 9.48 × 10−6 cm/s | |
cLog MA calculated Log value of the membrane affinity, cLog P calculated Log value of the octanol water partition coefficient, FaSSIF fasted state simulated intestinal fluid, FeSSIF fed state simulated intestinal fluid
aBecause no experimental lipophilicity value was available, the lipophilicity value had to be calculated in silico based on its chemical structure. The Bayer in-house cheminformatics tool (Pythia) was used for this purpose. Pythia requires the chemical structure as input (e.g. imported via MDL ISIS/Draw) and predicts, among other physico-chemical properties, the Log MA value using a fragment-based quantitative structure–activity relationship (QSAR) method. The tool is embedded in a Bayer in-house software platform to calculate absorption, distribution, metabolism and excretion (ADME) properties
bBayer HealthCare data on file