Basic Information
| SMILES COPY | Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1 |
| Molecular Weight | 381.379 |
| nBond | 28 |
| nRing | 3 |
| Rotatable Bonds | 3 |
| Heteroatoms | 9 |
| Hydrogen Bond Acceptors | 4 |
| Hydrogen Bond Donors | 1 |
| Fraction CSP3 | 0.118 |
| LogP | 3.514 |
| QED | 0.754 |
| SA Score | 2.144 |
Regression
Basic Properties
| LogS | -5.41 | log mol/L | |
| LogD | 4.07 | log mol/L | |
| LogP | 3.22 | log mol/L | |
| LogVP | -8.29 | log mmHg | |
| Melting Point | 168.82 | ℃ | |
| Boiling Point | 359.69 | ℃ | |
| Hydration Free Energy | -4.72 | kcal/mol |
Adsorption
| Bioavailability | 108.60 | % | |
| Caco-2 Permeability | -4.70 | log cm/s |
Distribution
| PPB | 98.19 | % | |
| VD | 0.54 | L/kg |
Metabolism
| CYP450 1A2 Inhibition | 4.57 | -log mol/L | |
| CYP450 2C19 Inhibition | 5.36 | -log mol/L | |
| CYP450 2C8 Inhibition | 5.11 | -log mol/L | |
| CYP450 2C9 Inhibition | 5.07 | -log mol/L | |
| CYP450 2D6 Inhibition | 5.70 | -log mol/L | |
| CYP450 3A4 Inhibition | 5.25 | -log mol/L | |
| P-gp Inhibition | 4.32 | -log mol/L | |
| PXR Activation | 5.05 | -log mol/L |
Excretion
| Clearance | 25.60 | uL·min-1·(106 cells)-1 | |
| Half Life | 9.51 | h |
Toxicity
| BZR Inhibition | 7.86 | -log mol/L | |
| COX-2 Inhibition | 7.50 | -log mol/L | |
| ER Inhibition | 7.03 | -log mol/L | |
| ER Affinity | 0.28 | ||
| hERG Inhibition | 4.53 | -log mol/L | |
| LC50DM | 5.93 | -log mol/L | |
| LC50FM | 6.09 | -log mol/L | |
| LD50Rat | 2.44 | -log mol/kg | |
| LogBCF | 1.38 | ||
| LogHD50 | 2.36 | log mg/L | |
| IGC50 | 3.95 | -log mol/L | |
| DDD | 120.09 | g | |
| Women Oral TDLo | 9.51 | mg/kg | |
| Man Oral TDLo | 3.44 | mg/kg | |
| Mammal Intraperitoneal LD50 | 675.15 | mg/kg | |
| Mammal Oral LD50 | 1338.22 | mg/kg | |
| Mammal Subcutaneous LD50 | 257.57 | mg/kg | |
| Mouse Intramuscular LD50 | 552.00 | mg/kg | |
| Mouse Intraperitoneal LDLo | 347.21 | mg/kg | |
| Mouse Intravenous LD50 | 55.56 | mg/kg | |
| Mouse Intravenous LDLo | 110.75 | mg/kg | |
| Mouse Oral LD50 | 2201.77 | mg/kg | |
| Mouse Oral LDLo | 1055.74 | mg/kg | |
| Mouse Parenteral LD50 | 152.70 | mg/kg | |
| Mouse Skin LD50 | 5007.08 | mg/kg | |
| Mouse Subcutaneous LD50 | 8232.42 | mg/kg | |
| Mouse Subcutaneous LDLo | 7558.60 | mg/kg | |
| Mouse TD50 | 78.60 | mg/kg | |
| Rat Intraperitoneal LD50 | 853.46 | mg/kg | |
| Rat Intramuscular LD50 | 154.19 | mg/kg | |
| Rat Intraperitoneal LD50 | 853.46 | mg/kg | |
| Rat Intraperitoneal LDLo | 306.88 | mg/kg | |
| Rat Intravenous LD50 | 262.90 | mg/kg | |
| Rat Intravenous LDLo | 51.85 | mg/kg | |
| Rat Oral LD50 | 1097.57 | mg/kg | |
| Rat Oral LDLo | 2191.35 | mg/kg | |
| Rat Skin LD50 | 3063.30 | mg/kg | |
| Rat Subcutaneous LD50 | 9601.46 | mg/kg | |
| Rat Subcutaneous LDLo | 215.55 | mg/kg | |
| Rat TD50 | 47.23 | mg/kg | |
| Fathead Minnow Toxicity | 14.29 | mg/L | |
| Tetrahymena pyriformis Toxicity | 0.99 | -log mol/L | |
| Caenorhabditis elegans Toxicity | 184.08 | μmol/L |
Classification
Adsorption
| Bioavailability | 86.22 | % | |
| Caco-2 Permeability | 45.35 | % | |
| HIA | 85.82 | % | |
| HOB | 91.21 | % | |
| MDCK Permeability | 8.27 | % | |
| PAMPA | 89.62 | % |
Distribution
| BBB Penetration | 74.54 | % |
Metabolism
| CYP450 1A2 Inhibitor | 33.17 | % | |
| CYP450 2C19 Inhibitor | 77.66 | % | |
| CYP450 2C9 Inhibitor | 40.75 | % | |
| CYP450 2C9 Substrate | 100.00 | % | |
| CYP450 2D6 Inhibitor | 23.49 | % | |
| CYP450 2D6 Substrate | 100.00 | % | |
| CYP450 3A4 Inhibitor | 89.16 | % | |
| CYP450 3A4 Substrate | 92.67 | % | |
| P-gp Inhibitor | 9.01 | % | |
| P-gp Substrate | 32.20 | % | |
| BCRP Inhibitor | 88.31 | % | |
| OATP1B1 Inhibitor | 14.17 | % | |
| OATP1B3 Inhibitor | 11.84 | % | |
| OCT2 Inhibitor | 6.70 | % |
Toxicity
| Ames Toxicity | 76.66 | % | |
| Biodegradation | 15.15 | % | |
| Carcinogenicity | 67.41 | % | |
| Genotoxicity | 87.23 | % | |
| ClinTox | 55.34 | % | |
| DILI | 66.93 | % | |
| Hepatotoxicity | 77.31 | % | |
| Eye Corrosion | 1.01 | % | |
| Eye Irritation | 12.77 | % | |
| Respiratory Toxicity | 72.61 | % | |
| Skin Sensitization | 43.98 | % | |
| FDAMDD | 32.89 | % | |
| Fish Toxicity | 95.92 | % | |
| Honey Bee Toxicity | 17.75 | % | |
| hERG Inhibitor | 95.27 | % | |
| NR-AhR | 3.89 | % | |
| NR-AR-LBD | 3.26 | % | |
| NR-AR | 1.12 | % | |
| NR-Aromatase | 11.93 | % | |
| NR-ER | 75.97 | % | |
| NR-PPAR-gamma | 1.34 | % | |
| NR-ER-LBD | 1.38 | % | |
| SR-ARE | 55.14 | % | |
| SR-ATAD5 | 2.00 | % | |
| SR-HSE | 3.20 | % | |
| SR-MMP | 32.80 | % | |
| SR-p53 | 1.70 | % |