Table 5.
Distribution properties of molecules
| Desloratadine | Levocetirizine | Fexofenadine | CAPE | Quercetin | Melatonin | Curcumin | Vit C | |
|---|---|---|---|---|---|---|---|---|
| PPB | 81.81 | 83.597 | 70.499 | 93.609 | 98.66 | 51.164 | 90.858 | 34.428 |
| VDss | 0.859 | − 0.481 | − 0.059 | − 0.351 | − 0.879 | 0.011 | − 0.525 | − 0.454 |
| BBB | 0.995 | 0.273 | 0.001 | 0.199 | 0.0 | 0.012 | 0.03 | 0.768 |
| Fu | 14.61 | 19.528 | 6.589 | 5.923 | 1.131 | 42.843 | 6.785 | 72.059 |
| OATP1B1 inhibitor | 0.832 | 0.001 | 0.0 | 0.973 | 0.94 | 0.493 | 0.996 | 0.789 |
| OATP1B3 inhibitor | 0.604 | 0.002 | 0.0 | 0.919 | 0.999 | 0.366 | 1.0 | 0.98 |
| BCRP inhibitor | 0.014 | 0.0 | 0.042 | 0.193 | 0.995 | 0.052 | 0.286 | 0.103 |
| MRP1 inhibitor | 0.98 | 0.996 | 1.0 | 0.31 | 0.838 | 0.352 | 0.881 | 0.729 |
PPB: Plasma Protein Binding, Optimal: < 90%, Drugs with high protein-bound may have a low therapeutic index
Volume Distribution: Optimal: 0.04–20L/kg
Blood–Brain Barrier Penetration: Category 1: BBB+; Category 0: BBB−; the output value is the probability of being BBB+
Fu: Low: < 5%; Middle: 5–20%; High: > 20% The fraction unbound in plasms
OATP1B1, OATP1B3 inhibitor, BCRPinhibitor, and MRP1 inhibitor; Category 0: Non-inhibitor; Category 1: inhibitor.The output value is the probability of being inhibitor, within the range of 0 to 1