Table 3.
Pharmacokinetic properties of compound 1 isolated from Pistacia chinensis.
| SMILES = “COC1=C(OC2=C(C=CC(O)=C2O)C1=O)C1=CC=C(O)C(O)=C1” | ||
|---|---|---|
|
Absorption | ||
| Properties | Numeric with unit | |
| 01 | Water solubility | −3.424 log mol/L |
| 02 | Caco2 permeability | −0.149 log Papp in 10−6 cm/s |
| 03 | Intestinal absorption (human) | 86.156 % |
| 04 | Skin Permeability | −2.735 log kp |
| 05 | P-glycoprotein (substrate) | Yes |
| 06 | P-glycoprotein I (inhibitor) | No |
| 07 | P-glycoprotein II (inhibitor) | No |
| Distribution | ||
| 01 | BBB permeability | −1.411 log bb |
| 02 | CNS permeability | −3.499 log PS. |
| Biotransformation | ||
| 01 | CYP2D6 (substrate) | No |
| 02 | CYP3A4 (substrate) | No |
| 03 | CYP1A2 (inhibitor) | Yes |
| Excretion | ||
| 01 | Total Clearance | 0.449 log ml/min/kg |
| 02 | Renal OCT2 (substrate) | No |
| Toxicity | ||
| 01 | AMES toxicity | Yes |
| 02 | Max. Tolerated dose (human) | 0.804 log mg/kg/day |
| 03 | Oral Rat Acute Toxicity (LD50) | 2.546 mol/kg |
| 04 | Oral Rat Chronic Toxicity (LOAEL) | 2.178 log mg/kg_bw/day |
| 05 | Hepatotoxicity | No |
| 06 | Skin Sensitisation | No |
| 07 | Tetrahymena pyriform toxicity | 0.298 log ug/L |
| 08 | Minnow toxicity | 1.354 log Mm |
| Physicochemical properties | ||
| 01 | Number of rotatable bonds | 02 |
| 02 | Number of H-bond (acceptors) | 07 |
| 03 | Number of H-bond (donors) | 04 |
| Druglikeness | ||
| 01 | Lipinski | Yes (No violation) |