Table 2.
Predicted Pharmacokinetic profile of the selected compounds.
| Category | Property (unit) | Predicted Result |
Inference/Reference Range | ||||
|---|---|---|---|---|---|---|---|
| 1 | 2 | 3 | 4 | 5 | |||
| Basic physicochemical property | LogP (partition coefficient) (log mol/L) | −3.464 | 4.065 | −2.008 | −3.951 | 7.669 | Optimal: 0< LogP <3 LogP <0: poor lipid bilayer permeability. LogP >3: poor aqueous solubility. |
| LogD7.4 (Distribution coefficient D) (log mol/L) |
1.243 |
1.833 |
1.069 |
1.364 |
1.767 |
<1: High Solubility; 1 to 3: Moderate Solubility; ≥3: Low Solubility. |
|
| Absorption | Papp (Caco-2 permeability) (cm/s) | −6.455 | −4.272 | −6.22 | −6.935 | −4.87 | Optimal: higher than −5.15 or −4.70 |
| HIA (Human Intestinal Absorption) (%) |
0.181 |
0.78 |
0.183 |
0.115 |
0.794 |
>0.5: HIA positive <0.5: HIA negative |
|
| Distribution | PPB (Plasma protein binding) (%) | 20.96 | 86.9 | 24.3 | 21.9 | 84.12 | 90%: Significant with drugs that are highly protein-bound and have a low therapeutic index. |
| BBB (Blood brain barrier) (%) |
0.635 |
0.938 |
0.453 |
0.058 |
0.91 |
≥0.1: BBB positive. <0.1: BBB negative. |
|
| Metabolism | CYP1A2-Inhibitor | 0.008 | 0.475 | 0.009 | 0.019 | 0.968 | >0.5: An inhibitor <0.5: Non-inhibitor |
| CYP1A2-Substrate | 0.198 | 0.476 | 0.226 | 0.22 | 0.118 | >0.5: Substrate <0.5: Non-substrate |
|
| CYP3A4-Inhibitor | 0.038 | 0.017 | 0.015 | 0.131 | 0.006 | >0.5: An inhibitor <0.5: Non-inhibitor |
|
| CYP3A4-Substrate |
0.348 |
0.584 |
0.35 |
0.346 |
0.03 |
>0.5: Substrate <0.5: Non-substrate |
|
| Excretion | Clearance (mL/min/kg) | 1.288 | 1.938 | 1.133 | 0.71 | 1.13 | Range: >15 high; 5< Cl < 15: moderate; <5: low. |
| T1/2 (Half life) (H) |
0.864 |
1.587 |
0.723 |
1.098 |
1.736 |
Range: >8H: high; 3h < Cl < 8H: moderate; <3H: low. |
|
| Toxicity | hERG (hERG blockers) | 0.458 | 0.447 | 0.311 | 0.474 | 0.437 | >0.5: A Blocker <0.5: Non-blocker |
| H-HT (Human Hepatotoxicity) | 0.618 | 0.43 | 0.722 | 0.626 | 0.038 | >0.5: HHT positive <0.5: HHT negative |
|
| AMES (Ames mutagenicity) | 0.418 | 0.176 | 0.49 | 0.422 | 0.016 | >0.5: Positive <0.5: Negative |
|
1 = Harpagide, ECA = Erucic Acid, AJD = Ajugoside, IGD = Iridoid Glycoside and MBB = 1-(3-Methyl-2-butenoxy)-4-(1-propenyl)benzene.