Table 3.
Pharmacokinetic properties (ADMET) prediction for andrographolide.
| Pharmacokinetic properties (ADMET) | ||||
|---|---|---|---|---|
| Property | Model Name | Desired value | Unit | Andrographolide |
| ABSORPTION | Water solubility | log mol/L | -3.494 | |
| Caco2 permeability | >0.90 | log Papp in 10-6 cm/s | 1.07 | |
| Intestinal absorption (human) | >>30 | % Absorbed | 95.357 | |
| Skin Permeability | >-2.5 | log Kp | -3.794 | |
| P-glycoprotein substrate | No | Yes/No | No | |
| P-glycoprotein I inhibitor | Yes/No | No | ||
| P-glycoprotein II inhibitor | Yes/No | No | ||
| DISTRIBUTION | VDss (human) | 0.71<VDss<2.81 | log L/kg | -0.286 |
| Fraction unbound (human) | Fu | 0.281 | ||
| BBB permeability | <0.3 | log BB | -0.598 | |
| CNS permeability | >-2 | log PS | -2.691 | |
| METABOLISM | CYP2D6 substrate | No | Yes/No | No |
| CYP3A4 substrate | No | Yes/No | Yes | |
| CYP1A2 inhibitor | Yes/No | No | ||
| CYP2C19 inhibitor | Yes/No | No | ||
| CYP2C9 inhibitor | Yes/No | No | ||
| CYP2D6 inhibitor | Yes/No | No | ||
| CYP3A4 inhibitor | Yes/No | No | ||
| EXCRETION | Total Clearance | log ml/min/kg | 1.183 | |
| Renal OCT2 substrate | No | Yes/No | No | |
| TOXICITY | AMES toxicity | No | Yes/No | No |
| Max. tolerated dose (human) | <0.477 | log mg/kg/day | 0.128 | |
| hERG I inhibitor | No | Yes/No | No | |
| hERG II inhibitor | No | Yes/No | No | |
| Oral Rat Acute Toxicity (LD50) | mol/kg | 2.162 | ||
| Oral Rat Chronic Toxicity (LOAEL) | log mg/kg_bw/day | 1 | ||
| Hepatotoxicity | No | Yes/No | No | |
| Skin Sensitization | No | Yes/No | No | |
| T. pyriformis toxicity | <-0.5 | log ug/L | 0.491 | |
| Minnow toxicity | >-0.3 | log mM | 1.37 | |
ADMET, absorption, distribution, metabolism, excretion, and toxicity; BBB, blood‐brain barrier; CNS, central nervous system; CYP, cytochrome P; hERG, human ether‐a‐go‐go‐related gene; LD50, lethal dose 50%; LOAEL, lowest observed adverse effect level; OCT2, organic cation transporter 2; VDss, steady‐state volume of distribution.