Basic Information
| SMILES COPY | CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)c3ccccc3)C2SC1 |
| Molecular Weight | 347.396 |
| nBond | 26 |
| nRing | 3 |
| Rotatable Bonds | 4 |
| Heteroatoms | 8 |
| Hydrogen Bond Acceptors | 5 |
| Hydrogen Bond Donors | 3 |
| Fraction CSP3 | 0.312 |
| LogP | 0.445 |
| QED | 0.682 |
| SA Score | 3.364 |
Regression
Basic Properties
| LogS | -3.23 | log mol/L | |
| LogD | -2.82 | log mol/L | |
| LogP | 0.44 | log mol/L | |
| LogVP | -9.09 | log mmHg | |
| Melting Point | 199.75 | ℃ | |
| Boiling Point | 307.27 | ℃ | |
| Hydration Free Energy | -7.75 | kcal/mol |
Adsorption
| Bioavailability | 89.90 | % | |
| Caco-2 Permeability | -6.26 | log cm/s |
Distribution
| PPB | 58.19 | % | |
| VD | 0.11 | L/kg |
Metabolism
| CYP450 1A2 Inhibition | 4.48 | -log mol/L | |
| CYP450 2C19 Inhibition | 4.32 | -log mol/L | |
| CYP450 2C8 Inhibition | 4.77 | -log mol/L | |
| CYP450 2C9 Inhibition | 5.04 | -log mol/L | |
| CYP450 2D6 Inhibition | 5.45 | -log mol/L | |
| CYP450 3A4 Inhibition | 5.02 | -log mol/L | |
| P-gp Inhibition | 4.65 | -log mol/L | |
| PXR Activation | 5.17 | -log mol/L |
Excretion
| Clearance | 37.07 | uL·min-1·(106 cells)-1 | |
| Half Life | 3.50 | h |
Toxicity
| BZR Inhibition | 6.59 | -log mol/L | |
| COX-2 Inhibition | 5.88 | -log mol/L | |
| ER Inhibition | 7.03 | -log mol/L | |
| ER Affinity | 7.79 | ||
| hERG Inhibition | 5.44 | -log mol/L | |
| LC50DM | 5.06 | -log mol/L | |
| LC50FM | 4.62 | -log mol/L | |
| LD50Rat | 1.89 | -log mol/kg | |
| LogBCF | -0.05 | ||
| LogHD50 | 3.43 | log mg/L | |
| IGC50 | 3.94 | -log mol/L | |
| DDD | 271.99 | g | |
| Women Oral TDLo | 3.60 | mg/kg | |
| Man Oral TDLo | 1.06 | mg/kg | |
| Mammal Intraperitoneal LD50 | 1028.09 | mg/kg | |
| Mammal Oral LD50 | 787.07 | mg/kg | |
| Mammal Subcutaneous LD50 | 323.58 | mg/kg | |
| Mouse Intramuscular LD50 | 8553.83 | mg/kg | |
| Mouse Intraperitoneal LDLo | 81.04 | mg/kg | |
| Mouse Intravenous LD50 | 1498.85 | mg/kg | |
| Mouse Intravenous LDLo | 1701.95 | mg/kg | |
| Mouse Oral LD50 | 2224.53 | mg/kg | |
| Mouse Oral LDLo | 1285.34 | mg/kg | |
| Mouse Parenteral LD50 | 93.07 | mg/kg | |
| Mouse Skin LD50 | 2698.70 | mg/kg | |
| Mouse Subcutaneous LD50 | 1510.45 | mg/kg | |
| Mouse Subcutaneous LDLo | 1050.43 | mg/kg | |
| Mouse TD50 | 78.60 | mg/kg | |
| Rat Intraperitoneal LD50 | 2735.43 | mg/kg | |
| Rat Intramuscular LD50 | 6545.45 | mg/kg | |
| Rat Intraperitoneal LD50 | 2735.43 | mg/kg | |
| Rat Intraperitoneal LDLo | 279.53 | mg/kg | |
| Rat Intravenous LD50 | 2229.06 | mg/kg | |
| Rat Intravenous LDLo | 63.61 | mg/kg | |
| Rat Oral LD50 | 12634.12 | mg/kg | |
| Rat Oral LDLo | 6010.18 | mg/kg | |
| Rat Skin LD50 | 4769.74 | mg/kg | |
| Rat Subcutaneous LD50 | 7679.02 | mg/kg | |
| Rat Subcutaneous LDLo | 684.88 | mg/kg | |
| Rat TD50 | 22.40 | mg/kg | |
| Fathead Minnow Toxicity | 30.83 | mg/L | |
| Tetrahymena pyriformis Toxicity | 0.65 | -log mol/L | |
| Caenorhabditis elegans Toxicity | 233.65 | μmol/L |
Classification
Adsorption
| Bioavailability | 76.62 | % | |
| Caco-2 Permeability | 10.55 | % | |
| HIA | 85.85 | % | |
| HOB | 70.92 | % | |
| MDCK Permeability | 8.38 | % | |
| PAMPA | 79.01 | % |
Distribution
| BBB Penetration | 3.65 | % |
Metabolism
| CYP450 1A2 Inhibitor | 2.31 | % | |
| CYP450 2C19 Inhibitor | 16.65 | % | |
| CYP450 2C9 Inhibitor | 10.39 | % | |
| CYP450 2C9 Substrate | 19.54 | % | |
| CYP450 2D6 Inhibitor | 6.80 | % | |
| CYP450 2D6 Substrate | 26.83 | % | |
| CYP450 3A4 Inhibitor | 13.56 | % | |
| CYP450 3A4 Substrate | 52.63 | % | |
| P-gp Inhibitor | 1.73 | % | |
| P-gp Substrate | 14.52 | % | |
| BCRP Inhibitor | 0.06 | % | |
| OATP1B1 Inhibitor | 13.64 | % | |
| OATP1B3 Inhibitor | 4.63 | % | |
| OCT2 Inhibitor | 26.83 | % |
Toxicity
| Ames Toxicity | 23.87 | % | |
| Biodegradation | 2.91 | % | |
| Carcinogenicity | 38.01 | % | |
| Genotoxicity | 85.86 | % | |
| ClinTox | 8.18 | % | |
| DILI | 90.98 | % | |
| Hepatotoxicity | 73.72 | % | |
| Eye Corrosion | 1.01 | % | |
| Eye Irritation | 1.07 | % | |
| Respiratory Toxicity | 35.16 | % | |
| Skin Sensitization | 64.51 | % | |
| FDAMDD | 78.01 | % | |
| Fish Toxicity | 87.85 | % | |
| Honey Bee Toxicity | 22.52 | % | |
| hERG Inhibitor | 58.77 | % | |
| NR-AhR | 6.96 | % | |
| NR-AR-LBD | 3.38 | % | |
| NR-AR | 1.96 | % | |
| NR-Aromatase | 0.58 | % | |
| NR-ER | 4.39 | % | |
| NR-PPAR-gamma | 0.93 | % | |
| NR-ER-LBD | 0.83 | % | |
| SR-ARE | 6.01 | % | |
| SR-ATAD5 | 2.44 | % | |
| SR-HSE | 2.60 | % | |
| SR-MMP | 1.21 | % | |
| SR-p53 | 1.99 | % |