Table 9.
Pharmacokinetics, toxicities and receptor binding properties of potential bioactive compounds from medicinal plants using pkCSM web server.
| Model Name | Amritoside | Pectolinarin | Apigenin-6-C-glucosyl7-O-glucoside | 7-Ketositosterol | Astragalin | Unit | |
|---|---|---|---|---|---|---|---|
| Absorption | Water solubility | −2.839 | −2.986 | −2.828 | −6.292 | −2.863 | Numeric (log mol/L) |
| Caco2 permeability | −0.858 | 0.309 | −1.188 | 1.293 | 0.306 | Numeric (log Papp in 10−6 cm/s) | |
| Intestinal absorption (human) | 24.384 | 41.847 | 8.034 | 95.807 | 48.052 | Numeric (% Absorbed) | |
| Skin Permeability | −2.735 | −2.735 | −2.735 | −2.748 | −2.735 | Numeric (log Kp) | |
| P-glycoprotein substrate | Yes | Yes | Yes | No | Yes | Categorical (Yes/No) | |
| P-glycoprotein I inhibitor | No | No | No | Yes | No | Categorical (Yes/No) | |
| P-glycoprotein II inhibitor | No | No | No | Yes | No | Categorical (Yes/No) | |
| Distribution | VDss (human) | 0.736 | 0.684 | 0.134 | −0.182 | 1.444 | Numeric (log L/kg) |
| Fraction unbound (human) | 0.191 | 0.123 | 0.268 | 0 | 0.218 | Numeric (Fu) | |
| BBB permeability | −2.28 | −1.863 | −2.402 | −0.143 | −1.514 | Numeric (log BB) | |
| CNS permeability | −5.476 | −4.794 | −5.301 | −1.795 | −3.908 | Numeric (log PS) | |
| Metabolism | CYP2D6 substrate | No | No | No | No | No | Categorical (Yes/No) |
| CYP3A4 substrate | No | No | No | Yes | No | Categorical (Yes/No) | |
| CYP1A2 inhibitior | No | No | No | No | No | Categorical (Yes/No) | |
| CYP2C19 inhibitior | No | No | No | No | No | Categorical (Yes/No) | |
| CYP2C9 inhibitior | No | No | No | No | No | Categorical (Yes/No) | |
| CYP2D6 inhibitior | No | No | No | No | No | Categorical (Yes/No) | |
| CYP3A4 inhibitior | No | No | No | No | No | Categorical (Yes/No) | |
| Excretion | Total Clearance | −0.619 | 0.027 | −0.202 | 0.575 | 0.462 | Numeric (log ml/min/kg) |
| Renal OCT2 substrate | No | No | No | No | No | Categorical (Yes/No) | |
| Toxicity | AMES toxicity | No | No | No | No | No | Categorical (Yes/No) |
| Max. tolerated dose (human) | 0.405 | 0.543 | 0.349 | −0.65 | 0.582 | Numeric (log mg/kg/day) | |
| hERG I inhibitor | No | No | No | No | No | Categorical (Yes/No) | |
| hERG II inhibitor | Yes | Yes | No | Yes | No | Categorical (Yes/No) | |
| Oral Rat Acute Toxicity (LD50) | 2.479 | 2.521 | 2.479 | 2.664 | 2.546 | Numeric (mol/kg) | |
| Oral Rat Chronic Toxicity (LOAEL) | 5.171 | 3.382 | 5.317 | 2.351 | 4.53 | Numeric (log mg/kg_bw/day) | |
| Hepatotoxicity | No | No | No | No | No | Categorical (Yes/No) | |
| Skin Sensitization | No | No | No | No | No | Categorical (Yes/No) | |
| T.Pyriformis toxicity | 0.285 | 0.285 | 0.285 | 0.425 | 0.285 | Numeric (log ug/L) |
Intestinal absorption (30 % <), skin permeability (−2.5 cm/h <), Caco2 permeability (<0.9 cm/s), log VDss (0.45 <), BBB membrane permeability, log BB > 0.3 to < −1, CNS permeability, log PS > −2 to < −3, Cytochrome P450 enzymes (CYP2D6, CYP2A4, CYP2C9, CYP2C19, CYP2D6 and CYP3A4).