Table 4.
ADMET properties of native inhibitor and screened aromatic compounds
| Property | Descriptor | Predicted description for top screened compounds | Unit | |||||
|---|---|---|---|---|---|---|---|---|
| GRL-0617 | Caesalpiniaphenol A | Sappanone B | 3'-Deoxysappanone B | 1,2,3,4-tetrahydro-beta-carboline-3-carboxylic acid | Clausine Z | |||
| Absorption | Water solubility | − 4.678 | − 2.937 | − 3.29 | − 3.341 | − 2.367 | − 3.477 | Numeric (log mol/L) |
| Absorption | Caco2 permeability | 1.302 | − 0.031 | − 0.2 | 1.294 | 0.619 | 0.95 | Numeric (log Papp in 10–6 cm/s) |
| Absorption | Intestinal absorption (human) | 92.815 | 78.428 | 71.471 | 94.099 | 79.974 | 91.491 | Numeric (% Absorbed) |
| Absorption | Skin Permeability | − 2.785 | − 2.739 | − 2.735 | − 2.74 | − 2.735 | − 2.761 | Numeric (log Kp) |
| Absorption | P-glycoprotein substrate | Yes | Yes | Yes | Yes | Yes | Yes | Categorical (Yes/No) |
| Absorption | P-glycoprotein I inhibitor | No | No | No | No | No | No | Categorical (Yes/No) |
| Absorption | P-glycoprotein II inhibitor | Yes | No | No | No | No | No | Categorical (Yes/No) |
| Distribution | VDss (human) | 0.086 | 0.089 | 0.851 | 0.305 | − 1.325 | − 0.085 | Numeric (log L/kg) |
| Distribution | Fraction unbound (human) | 0 | 0.1 | 0.164 | 0.096 | 0.432 | 0.18 | Numeric (Fu) |
| Distribution | BBB permeability | 0055 | − 0.706 | − 0.922 | − 0.733 | − 0.292 | − 0.658 | Numeric (log BB) |
| Distribution | CNS permeability | − 1.604 | − 3.247 | − 3.273 | − 2.4 | − 2.401 | − 2.099 | Numeric (log PS) |
| Metabolism | CYP2D6 substrate | No | No | No | No | Yes | No | Categorical (Yes/No) |
| Metabolism | CYP3A4 substrate | Yes | No | No | Yes | No | No | Categorical (Yes/No) |
| Metabolism | CYP1A2 inhibitor | Yes | Yes | No | Yes | No | Yes | Categorical (Yes/No) |
| Metabolism | CYP2C19 inhibitor | Yes | No | No | Yes | No | No | Categorical (Yes/No) |
| Metabolism | CYP2C9 inhibitor | Yes | No | No | Yes | No | No | Categorical (Yes/No) |
| Metabolism | CYP2D6 inhibitor | No | No | No | No | No | No | Categorical (Yes/No) |
| Metabolism | CYP3A4 inhibitor | Yes | No | No | No | No | No | Categorical (Yes/No) |
| Excretion | Total Clearance | 0.211 | 0.091 | 0.051 | 0.006 | 0.786 | 0.491 | Numeric (log ml/min/kg) |
| Excretion | Renal OCT2 substrate | No | No | No | No | No | No | Categorical (Yes/No) |
| Toxicity | AMES toxicity | Yes | Yes | Yes | Yes | No | Yes | Categorical (Yes/No) |
| Toxicity | Max. tolerated dose (human) | − 0.043 | 0.093 | 0.216 | − 0.117 | 0.837 | 0.424 | Numeric (log mg/kg/day) |
| Toxicity | hERG I inhibitor | No | No | No | No | No | No | Categorical (Yes/No) |
| Toxicity | hERG II inhibitor | Yes | No | No | No | No | No | Categorical (Yes/No) |
| Toxicity | Oral Rat Acute Toxicity (LD50) | 0.2.472 | 2.154 | 2.327 | 2.208 | 2.31 | 1.823 | Numeric (mol/kg) |
| Toxicity | Oral Rat Chronic Toxicity (LOAEL) | 0.462 | 2.303 | 2.425 | 1.82 | 1.172 | 1.272 | Numeric (log mg/kg_bw/day) |
| Toxicity | Hepatotoxicity | No | No | No | No | No | No | Categorical (Yes/No) |
| Toxicity | Skin Sensitisation | No | No | No | No | No | No | Categorical (Yes/No) |
| Toxicity | T. Pyriformis toxicity | 0.529 | 0.374 | 0.335 | 0.407 | 0.285 | 0.737 | Numeric (log ug/L) |
| Toxicity | Minnow toxicity | 1.936 | 1.424 | 2.77 | 1.619 | 1.216 | 0.625 | Numeric (log mM) |