Table 5.
In silico ADME properties of selected compounds.
| Folacin | Riboflavin | Phylloquinone oxide | |
|---|---|---|---|
| AlogP98_value | 0.189600 | -0,4209 | 9,1128 |
| AMolRef | 110,9088 | 94,2542 | 141,6875 |
| BBB | 0.0490799 | 0.0459537 | 10,9441 |
| Buffer_solubility_mg_L | 953,596 | 6812,13 | 0.000887422 |
| Caco2 | 17,003 | 17,8008 | 54,9688 |
| CYP_2C19_inhibition | No | No | Inhibitor |
| CYP_2C9_inhibition | Inhibitor | No | Inhibitor |
| CYP_2D6_inhibition | No | No | No |
| CYP_2D6_substrate | No | No | No |
| CYP_3A4_inhibition | Inhibitor | Inhibitor | Inhibitor |
| CYP_3A4_substrate | Weakly | Weakly | Substrate |
| HIA | 23,337322 | 43,932172 | 97,568445 |
| MDCK | 4,83621 | 4,65534 | 67.2502* |
| Pgp_inhibition | Non | Non | Inhibitor |
| Plasma_Protein_Binding | 48,514267 | 38,924672 | 100 |
| Pure_water_solubility_mg_L | 5,53254 | 760,174 | 1.73297e-005 |
| Skin_Permeability | -4,69446 | -5,03441 | -0.682794* |
| Solvation_Free_Energy | -46.120000** | -32.990000** | -5,4 |
BBB: in vivo blood-brain barrier penetration (C.brain/C.blood), Buffer_solubility: Water solubility in buffer system (SK atomic types, mg/L), HIA: Human intestinal absorption (HIA, %); Pgp_inhibition: in vitro P-glecoprotein inhibition, SK logD in pH 7.4 (SK atomic types), SK logP (SK atomic types).