Basic Information
| SMILES COPY | Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 |
| Molecular Weight | 250.283 |
| nBond | 18 |
| nRing | 2 |
| Rotatable Bonds | 3 |
| Heteroatoms | 7 |
| Hydrogen Bond Acceptors | 5 |
| Hydrogen Bond Donors | 2 |
| Fraction CSP3 | 0.0 |
| LogP | 0.86 |
| QED | 0.787 |
| SA Score | 1.953 |
Regression
Basic Properties
| LogS | -2.47 | log mol/L | |
| LogD | -0.09 | log mol/L | |
| LogP | -0.15 | log mol/L | |
| LogVP | -9.63 | log mmHg | |
| Melting Point | 203.62 | ℃ | |
| Boiling Point | 371.37 | ℃ | |
| Hydration Free Energy | -12.43 | kcal/mol |
Adsorption
| Bioavailability | 90.10 | % | |
| Caco-2 Permeability | -4.85 | log cm/s |
Distribution
| PPB | 56.10 | % | |
| VD | 0.39 | L/kg |
Metabolism
| CYP450 1A2 Inhibition | 4.54 | -log mol/L | |
| CYP450 2C19 Inhibition | 4.98 | -log mol/L | |
| CYP450 2C8 Inhibition | 4.61 | -log mol/L | |
| CYP450 2C9 Inhibition | 4.95 | -log mol/L | |
| CYP450 2D6 Inhibition | 4.65 | -log mol/L | |
| CYP450 3A4 Inhibition | 4.82 | -log mol/L | |
| P-gp Inhibition | 3.71 | -log mol/L | |
| PXR Activation | 5.76 | -log mol/L |
Excretion
| Clearance | 34.49 | uL·min-1·(106 cells)-1 | |
| Half Life | 10.35 | h |
Toxicity
| BZR Inhibition | 6.91 | -log mol/L | |
| COX-2 Inhibition | 6.06 | -log mol/L | |
| ER Inhibition | 6.93 | -log mol/L | |
| ER Affinity | 3.80 | ||
| hERG Inhibition | 5.66 | -log mol/L | |
| LC50DM | 4.12 | -log mol/L | |
| LC50FM | 4.33 | -log mol/L | |
| LD50Rat | 1.79 | -log mol/kg | |
| LogBCF | 0.45 | ||
| LogHD50 | 2.86 | log mg/L | |
| IGC50 | 4.02 | -log mol/L | |
| DDD | 334.75 | g | |
| Women Oral TDLo | 13.04 | mg/kg | |
| Man Oral TDLo | 11.29 | mg/kg | |
| Mammal Intraperitoneal LD50 | 2096.35 | mg/kg | |
| Mammal Oral LD50 | 653.67 | mg/kg | |
| Mammal Subcutaneous LD50 | 393.24 | mg/kg | |
| Mouse Intramuscular LD50 | 553.14 | mg/kg | |
| Mouse Intraperitoneal LDLo | 436.85 | mg/kg | |
| Mouse Intravenous LD50 | 329.16 | mg/kg | |
| Mouse Intravenous LDLo | 1722.04 | mg/kg | |
| Mouse Oral LD50 | 2314.33 | mg/kg | |
| Mouse Oral LDLo | 7950.10 | mg/kg | |
| Mouse Parenteral LD50 | 635.80 | mg/kg | |
| Mouse Skin LD50 | 4640.46 | mg/kg | |
| Mouse Subcutaneous LD50 | 1672.92 | mg/kg | |
| Mouse Subcutaneous LDLo | 1743.20 | mg/kg | |
| Mouse TD50 | 78.60 | mg/kg | |
| Rat Intraperitoneal LD50 | 321.25 | mg/kg | |
| Rat Intramuscular LD50 | 562.35 | mg/kg | |
| Rat Intraperitoneal LD50 | 321.25 | mg/kg | |
| Rat Intraperitoneal LDLo | 201.39 | mg/kg | |
| Rat Intravenous LD50 | 1113.18 | mg/kg | |
| Rat Intravenous LDLo | 120.93 | mg/kg | |
| Rat Oral LD50 | 6434.02 | mg/kg | |
| Rat Oral LDLo | 522.42 | mg/kg | |
| Rat Skin LD50 | 9791.29 | mg/kg | |
| Rat Subcutaneous LD50 | 1132.32 | mg/kg | |
| Rat Subcutaneous LDLo | 7944.08 | mg/kg | |
| Rat TD50 | 15.37 | mg/kg | |
| Fathead Minnow Toxicity | 31.97 | mg/L | |
| Tetrahymena pyriformis Toxicity | 0.77 | -log mol/L | |
| Caenorhabditis elegans Toxicity | 233.48 | μmol/L |
Classification
Adsorption
| Bioavailability | 84.64 | % | |
| Caco-2 Permeability | 76.14 | % | |
| HIA | 86.05 | % | |
| HOB | 79.20 | % | |
| MDCK Permeability | 8.38 | % | |
| PAMPA | 70.86 | % |
Distribution
| BBB Penetration | 96.87 | % |
Metabolism
| CYP450 1A2 Inhibitor | 4.96 | % | |
| CYP450 2C19 Inhibitor | 11.62 | % | |
| CYP450 2C9 Inhibitor | 4.97 | % | |
| CYP450 2C9 Substrate | 100.00 | % | |
| CYP450 2D6 Inhibitor | 2.58 | % | |
| CYP450 2D6 Substrate | 0.00 | % | |
| CYP450 3A4 Inhibitor | 8.18 | % | |
| CYP450 3A4 Substrate | 92.67 | % | |
| P-gp Inhibitor | 5.60 | % | |
| P-gp Substrate | 6.52 | % | |
| BCRP Inhibitor | 17.14 | % | |
| OATP1B1 Inhibitor | 2.42 | % | |
| OATP1B3 Inhibitor | 4.45 | % | |
| OCT2 Inhibitor | 6.70 | % |
Toxicity
| Ames Toxicity | 9.98 | % | |
| Biodegradation | 4.66 | % | |
| Carcinogenicity | 29.94 | % | |
| Genotoxicity | 98.26 | % | |
| ClinTox | 18.90 | % | |
| DILI | 83.79 | % | |
| Hepatotoxicity | 74.44 | % | |
| Eye Corrosion | 1.55 | % | |
| Eye Irritation | 14.59 | % | |
| Respiratory Toxicity | 25.97 | % | |
| Skin Sensitization | 82.64 | % | |
| FDAMDD | 92.92 | % | |
| Fish Toxicity | 79.41 | % | |
| Honey Bee Toxicity | 42.54 | % | |
| hERG Inhibitor | 24.78 | % | |
| NR-AhR | 8.68 | % | |
| NR-AR-LBD | 2.65 | % | |
| NR-AR | 0.95 | % | |
| NR-Aromatase | 5.37 | % | |
| NR-ER | 2.53 | % | |
| NR-PPAR-gamma | 1.71 | % | |
| NR-ER-LBD | 1.44 | % | |
| SR-ARE | 5.79 | % | |
| SR-ATAD5 | 0.74 | % | |
| SR-HSE | 2.54 | % | |
| SR-MMP | 2.35 | % | |
| SR-p53 | 2.51 | % |