Basic Information
| SMILES COPY | CC1(C)SC2C(NC(=O)Cc3ccccc3)C(=O)N2C1C(=O)O |
| Molecular Weight | 334.397 |
| nBond | 25 |
| nRing | 3 |
| Rotatable Bonds | 4 |
| Heteroatoms | 7 |
| Hydrogen Bond Acceptors | 4 |
| Hydrogen Bond Donors | 2 |
| Fraction CSP3 | 0.438 |
| LogP | 0.861 |
| QED | 0.798 |
| SA Score | 3.2 |
Regression
Basic Properties
| LogS | -2.95 | log mol/L | |
| LogD | -0.84 | log mol/L | |
| LogP | 1.72 | log mol/L | |
| LogVP | -8.65 | log mmHg | |
| Melting Point | 195.40 | ℃ | |
| Boiling Point | 335.99 | ℃ | |
| Hydration Free Energy | -7.69 | kcal/mol |
Adsorption
| Bioavailability | 56.32 | % | |
| Caco-2 Permeability | -5.66 | log cm/s |
Distribution
| PPB | 71.86 | % | |
| VD | 0.28 | L/kg |
Metabolism
| CYP450 1A2 Inhibition | 4.80 | -log mol/L | |
| CYP450 2C19 Inhibition | 5.08 | -log mol/L | |
| CYP450 2C8 Inhibition | 4.54 | -log mol/L | |
| CYP450 2C9 Inhibition | 5.13 | -log mol/L | |
| CYP450 2D6 Inhibition | 5.77 | -log mol/L | |
| CYP450 3A4 Inhibition | 4.81 | -log mol/L | |
| P-gp Inhibition | 4.12 | -log mol/L | |
| PXR Activation | 5.00 | -log mol/L |
Excretion
| Clearance | 31.90 | uL·min-1·(106 cells)-1 | |
| Half Life | 1.07 | h |
Toxicity
| BZR Inhibition | 6.91 | -log mol/L | |
| COX-2 Inhibition | 6.22 | -log mol/L | |
| ER Inhibition | 7.03 | -log mol/L | |
| ER Affinity | 3.02 | ||
| hERG Inhibition | 5.54 | -log mol/L | |
| LC50DM | 4.86 | -log mol/L | |
| LC50FM | 4.96 | -log mol/L | |
| LD50Rat | 2.23 | -log mol/kg | |
| LogBCF | 0.62 | ||
| LogHD50 | 2.41 | log mg/L | |
| IGC50 | 3.84 | -log mol/L | |
| DDD | 199.63 | g | |
| Women Oral TDLo | 4.86 | mg/kg | |
| Man Oral TDLo | 9.39 | mg/kg | |
| Mammal Intraperitoneal LD50 | 803.74 | mg/kg | |
| Mammal Oral LD50 | 1153.36 | mg/kg | |
| Mammal Subcutaneous LD50 | 340.54 | mg/kg | |
| Mouse Intramuscular LD50 | 2979.05 | mg/kg | |
| Mouse Intraperitoneal LDLo | 319.80 | mg/kg | |
| Mouse Intravenous LD50 | 1957.08 | mg/kg | |
| Mouse Intravenous LDLo | 189.83 | mg/kg | |
| Mouse Oral LD50 | 5986.95 | mg/kg | |
| Mouse Oral LDLo | 1231.06 | mg/kg | |
| Mouse Parenteral LD50 | 84.45 | mg/kg | |
| Mouse Skin LD50 | 4751.31 | mg/kg | |
| Mouse Subcutaneous LD50 | 3020.11 | mg/kg | |
| Mouse Subcutaneous LDLo | 377.78 | mg/kg | |
| Mouse TD50 | 78.60 | mg/kg | |
| Rat Intraperitoneal LD50 | 2022.58 | mg/kg | |
| Rat Intramuscular LD50 | 1588.48 | mg/kg | |
| Rat Intraperitoneal LD50 | 2022.58 | mg/kg | |
| Rat Intraperitoneal LDLo | 269.07 | mg/kg | |
| Rat Intravenous LD50 | 2429.83 | mg/kg | |
| Rat Intravenous LDLo | 71.87 | mg/kg | |
| Rat Oral LD50 | 7141.36 | mg/kg | |
| Rat Oral LDLo | 2209.05 | mg/kg | |
| Rat Skin LD50 | 3847.77 | mg/kg | |
| Rat Subcutaneous LD50 | 3556.08 | mg/kg | |
| Rat Subcutaneous LDLo | 493.21 | mg/kg | |
| Rat TD50 | 39.90 | mg/kg | |
| Fathead Minnow Toxicity | 31.23 | mg/L | |
| Tetrahymena pyriformis Toxicity | 0.39 | -log mol/L | |
| Caenorhabditis elegans Toxicity | 215.74 | μmol/L |
Classification
Adsorption
| Bioavailability | 69.06 | % | |
| Caco-2 Permeability | 16.93 | % | |
| HIA | 85.82 | % | |
| HOB | 71.10 | % | |
| MDCK Permeability | 8.36 | % | |
| PAMPA | 54.88 | % |
Distribution
| BBB Penetration | 4.05 | % |
Metabolism
| CYP450 1A2 Inhibitor | 1.83 | % | |
| CYP450 2C19 Inhibitor | 12.89 | % | |
| CYP450 2C9 Inhibitor | 5.05 | % | |
| CYP450 2C9 Substrate | 19.54 | % | |
| CYP450 2D6 Inhibitor | 4.36 | % | |
| CYP450 2D6 Substrate | 26.79 | % | |
| CYP450 3A4 Inhibitor | 7.03 | % | |
| CYP450 3A4 Substrate | 52.69 | % | |
| P-gp Inhibitor | 1.99 | % | |
| P-gp Substrate | 74.54 | % | |
| BCRP Inhibitor | 0.32 | % | |
| OATP1B1 Inhibitor | 12.46 | % | |
| OATP1B3 Inhibitor | 2.90 | % | |
| OCT2 Inhibitor | 26.83 | % |
Toxicity
| Ames Toxicity | 14.08 | % | |
| Biodegradation | 6.07 | % | |
| Carcinogenicity | 48.46 | % | |
| Genotoxicity | 90.97 | % | |
| ClinTox | 10.74 | % | |
| DILI | 93.31 | % | |
| Hepatotoxicity | 77.32 | % | |
| Eye Corrosion | 1.52 | % | |
| Eye Irritation | 0.86 | % | |
| Respiratory Toxicity | 64.01 | % | |
| Skin Sensitization | 56.33 | % | |
| FDAMDD | 89.36 | % | |
| Fish Toxicity | 85.13 | % | |
| Honey Bee Toxicity | 20.35 | % | |
| hERG Inhibitor | 12.49 | % | |
| NR-AhR | 7.41 | % | |
| NR-AR-LBD | 2.20 | % | |
| NR-AR | 5.60 | % | |
| NR-Aromatase | 0.99 | % | |
| NR-ER | 3.41 | % | |
| NR-PPAR-gamma | 2.64 | % | |
| NR-ER-LBD | 1.25 | % | |
| SR-ARE | 4.21 | % | |
| SR-ATAD5 | 0.99 | % | |
| SR-HSE | 1.55 | % | |
| SR-MMP | 0.44 | % | |
| SR-p53 | 1.02 | % |