Basic Information
| SMILES COPY | O=C([O-])Cc1ccccc1Nc1c(Cl)cccc1Cl.[Na+] |
| Molecular Weight | 318.135 |
| nBond | 20 |
| nRing | 2 |
| Rotatable Bonds | 4 |
| Heteroatoms | 6 |
| Hydrogen Bond Acceptors | 3 |
| Hydrogen Bond Donors | 1 |
| Fraction CSP3 | 0.071 |
| LogP | 0.033 |
| QED | 0.81 |
| SA Score | 2.545 |
Regression
Basic Properties
| LogS | -2.55 | log mol/L | |
| LogD | 0.29 | log mol/L | |
| LogP | 0.75 | log mol/L | |
| LogVP | -8.61 | log mmHg | |
| Melting Point | 237.55 | ℃ | |
| Boiling Point | 338.39 | ℃ | |
| Hydration Free Energy | -9.89 | kcal/mol |
Adsorption
| Bioavailability | 47.66 | % | |
| Caco-2 Permeability | -4.32 | log cm/s |
Distribution
| PPB | 74.33 | % | |
| VD | 2.97 | L/kg |
Metabolism
| CYP450 1A2 Inhibition | 4.86 | -log mol/L | |
| CYP450 2C19 Inhibition | 4.36 | -log mol/L | |
| CYP450 2C8 Inhibition | 4.61 | -log mol/L | |
| CYP450 2C9 Inhibition | 5.10 | -log mol/L | |
| CYP450 2D6 Inhibition | 4.58 | -log mol/L | |
| CYP450 3A4 Inhibition | 4.56 | -log mol/L | |
| P-gp Inhibition | 6.04 | -log mol/L | |
| PXR Activation | 5.10 | -log mol/L |
Excretion
| Clearance | 40.80 | uL·min-1·(106 cells)-1 | |
| Half Life | 4.05 | h |
Toxicity
| BZR Inhibition | 6.36 | -log mol/L | |
| COX-2 Inhibition | 6.48 | -log mol/L | |
| ER Inhibition | 7.03 | -log mol/L | |
| ER Affinity | 1.88 | ||
| hERG Inhibition | 5.42 | -log mol/L | |
| LC50DM | 4.34 | -log mol/L | |
| LC50FM | 4.73 | -log mol/L | |
| LD50Rat | 3.82 | -log mol/kg | |
| LogBCF | 0.47 | ||
| LogHD50 | 2.30 | log mg/L | |
| IGC50 | 3.44 | -log mol/L | |
| DDD | 181.84 | g | |
| Women Oral TDLo | 15.63 | mg/kg | |
| Man Oral TDLo | 0.26 | mg/kg | |
| Mammal Intraperitoneal LD50 | 279.19 | mg/kg | |
| Mammal Oral LD50 | 916.07 | mg/kg | |
| Mammal Subcutaneous LD50 | 304.20 | mg/kg | |
| Mouse Intramuscular LD50 | 4254.71 | mg/kg | |
| Mouse Intraperitoneal LDLo | 41.68 | mg/kg | |
| Mouse Intravenous LD50 | 37.03 | mg/kg | |
| Mouse Intravenous LDLo | 21.16 | mg/kg | |
| Mouse Oral LD50 | 685.73 | mg/kg | |
| Mouse Oral LDLo | 755.87 | mg/kg | |
| Mouse Parenteral LD50 | 139.40 | mg/kg | |
| Mouse Skin LD50 | 543.50 | mg/kg | |
| Mouse Subcutaneous LD50 | 71.42 | mg/kg | |
| Mouse Subcutaneous LDLo | 167.92 | mg/kg | |
| Mouse TD50 | 78.60 | mg/kg | |
| Rat Intraperitoneal LD50 | 10.63 | mg/kg | |
| Rat Intramuscular LD50 | 233.65 | mg/kg | |
| Rat Intraperitoneal LD50 | 10.63 | mg/kg | |
| Rat Intraperitoneal LDLo | 255.99 | mg/kg | |
| Rat Intravenous LD50 | 5.06 | mg/kg | |
| Rat Intravenous LDLo | 55.18 | mg/kg | |
| Rat Oral LD50 | 281.88 | mg/kg | |
| Rat Oral LDLo | 1713.26 | mg/kg | |
| Rat Skin LD50 | 5118.24 | mg/kg | |
| Rat Subcutaneous LD50 | 365.71 | mg/kg | |
| Rat Subcutaneous LDLo | 209.89 | mg/kg | |
| Rat TD50 | 42.91 | mg/kg | |
| Fathead Minnow Toxicity | 52.79 | mg/L | |
| Tetrahymena pyriformis Toxicity | 0.19 | -log mol/L | |
| Caenorhabditis elegans Toxicity | 155.20 | μmol/L |
Classification
Adsorption
| Bioavailability | 73.07 | % | |
| Caco-2 Permeability | 26.11 | % | |
| HIA | 85.82 | % | |
| HOB | 76.43 | % | |
| MDCK Permeability | 8.38 | % | |
| PAMPA | 86.03 | % |
Distribution
| BBB Penetration | 87.69 | % |
Metabolism
| CYP450 1A2 Inhibitor | 33.43 | % | |
| CYP450 2C19 Inhibitor | 16.52 | % | |
| CYP450 2C9 Inhibitor | 40.13 | % | |
| CYP450 2C9 Substrate | 19.54 | % | |
| CYP450 2D6 Inhibitor | 10.83 | % | |
| CYP450 2D6 Substrate | 26.87 | % | |
| CYP450 3A4 Inhibitor | 37.90 | % | |
| CYP450 3A4 Substrate | 50.71 | % | |
| P-gp Inhibitor | 7.06 | % | |
| P-gp Substrate | 68.67 | % | |
| BCRP Inhibitor | 4.09 | % | |
| OATP1B1 Inhibitor | 19.80 | % | |
| OATP1B3 Inhibitor | 16.26 | % | |
| OCT2 Inhibitor | 26.83 | % |
Toxicity
| Ames Toxicity | 36.27 | % | |
| Biodegradation | 6.70 | % | |
| Carcinogenicity | 40.98 | % | |
| Genotoxicity | 62.79 | % | |
| ClinTox | 13.00 | % | |
| DILI | 76.79 | % | |
| Hepatotoxicity | 63.46 | % | |
| Eye Corrosion | 10.40 | % | |
| Eye Irritation | 11.01 | % | |
| Respiratory Toxicity | 81.48 | % | |
| Skin Sensitization | 61.97 | % | |
| FDAMDD | 44.00 | % | |
| Fish Toxicity | 88.07 | % | |
| Honey Bee Toxicity | 27.78 | % | |
| hERG Inhibitor | 61.38 | % | |
| NR-AhR | 3.75 | % | |
| NR-AR-LBD | 9.41 | % | |
| NR-AR | 1.34 | % | |
| NR-Aromatase | 4.16 | % | |
| NR-ER | 11.77 | % | |
| NR-PPAR-gamma | 29.87 | % | |
| NR-ER-LBD | 2.98 | % | |
| SR-ARE | 10.61 | % | |
| SR-ATAD5 | 3.40 | % | |
| SR-HSE | 0.45 | % | |
| SR-MMP | 3.71 | % | |
| SR-p53 | 10.98 | % |