Basic Information
| SMILES COPY | CC1(C)SC2C(NC(=O)C(N)c3ccc(O)cc3)C(=O)N2C1C(=O)O |
| Molecular Weight | 365.411 |
| nBond | 27 |
| nRing | 3 |
| Rotatable Bonds | 4 |
| Heteroatoms | 9 |
| Hydrogen Bond Acceptors | 6 |
| Hydrogen Bond Donors | 4 |
| Fraction CSP3 | 0.438 |
| LogP | 0.024 |
| QED | 0.553 |
| SA Score | 3.661 |
Regression
Basic Properties
| LogS | -3.16 | log mol/L | |
| LogD | -3.29 | log mol/L | |
| LogP | 0.63 | log mol/L | |
| LogVP | -9.32 | log mmHg | |
| Melting Point | 208.64 | ℃ | |
| Boiling Point | 287.41 | ℃ | |
| Hydration Free Energy | -7.52 | kcal/mol |
Adsorption
| Bioavailability | 33.29 | % | |
| Caco-2 Permeability | -6.30 | log cm/s |
Distribution
| PPB | 72.90 | % | |
| VD | 0.35 | L/kg |
Metabolism
| CYP450 1A2 Inhibition | 4.81 | -log mol/L | |
| CYP450 2C19 Inhibition | 4.69 | -log mol/L | |
| CYP450 2C8 Inhibition | 4.59 | -log mol/L | |
| CYP450 2C9 Inhibition | 5.13 | -log mol/L | |
| CYP450 2D6 Inhibition | 5.27 | -log mol/L | |
| CYP450 3A4 Inhibition | 5.87 | -log mol/L | |
| P-gp Inhibition | 5.04 | -log mol/L | |
| PXR Activation | 5.09 | -log mol/L |
Excretion
| Clearance | 29.93 | uL·min-1·(106 cells)-1 | |
| Half Life | 5.93 | h |
Toxicity
| BZR Inhibition | 6.20 | -log mol/L | |
| COX-2 Inhibition | 6.15 | -log mol/L | |
| ER Inhibition | 7.03 | -log mol/L | |
| ER Affinity | 5.58 | ||
| hERG Inhibition | 5.42 | -log mol/L | |
| LC50DM | 4.71 | -log mol/L | |
| LC50FM | 4.25 | -log mol/L | |
| LD50Rat | 1.99 | -log mol/kg | |
| LogBCF | 0.21 | ||
| LogHD50 | 3.30 | log mg/L | |
| IGC50 | 3.88 | -log mol/L | |
| DDD | 336.13 | g | |
| Women Oral TDLo | 12.52 | mg/kg | |
| Man Oral TDLo | 5.67 | mg/kg | |
| Mammal Intraperitoneal LD50 | 739.68 | mg/kg | |
| Mammal Oral LD50 | 985.85 | mg/kg | |
| Mammal Subcutaneous LD50 | 291.84 | mg/kg | |
| Mouse Intramuscular LD50 | 3432.68 | mg/kg | |
| Mouse Intraperitoneal LDLo | 28.11 | mg/kg | |
| Mouse Intravenous LD50 | 2630.39 | mg/kg | |
| Mouse Intravenous LDLo | 5130.36 | mg/kg | |
| Mouse Oral LD50 | 5937.21 | mg/kg | |
| Mouse Oral LDLo | 781.07 | mg/kg | |
| Mouse Parenteral LD50 | 1032.86 | mg/kg | |
| Mouse Skin LD50 | 1150.35 | mg/kg | |
| Mouse Subcutaneous LD50 | 5810.55 | mg/kg | |
| Mouse Subcutaneous LDLo | 373.46 | mg/kg | |
| Mouse TD50 | 78.60 | mg/kg | |
| Rat Intraperitoneal LD50 | 3915.59 | mg/kg | |
| Rat Intramuscular LD50 | 5501.44 | mg/kg | |
| Rat Intraperitoneal LD50 | 3915.59 | mg/kg | |
| Rat Intraperitoneal LDLo | 294.03 | mg/kg | |
| Rat Intravenous LD50 | 3641.11 | mg/kg | |
| Rat Intravenous LDLo | 63.30 | mg/kg | |
| Rat Oral LD50 | 10650.53 | mg/kg | |
| Rat Oral LDLo | 4339.04 | mg/kg | |
| Rat Skin LD50 | 4317.86 | mg/kg | |
| Rat Subcutaneous LD50 | 7310.58 | mg/kg | |
| Rat Subcutaneous LDLo | 582.50 | mg/kg | |
| Rat TD50 | 28.75 | mg/kg | |
| Fathead Minnow Toxicity | 40.10 | mg/L | |
| Tetrahymena pyriformis Toxicity | 0.73 | -log mol/L | |
| Caenorhabditis elegans Toxicity | 239.06 | μmol/L |
Classification
Adsorption
| Bioavailability | 59.01 | % | |
| Caco-2 Permeability | 9.95 | % | |
| HIA | 85.82 | % | |
| HOB | 43.40 | % | |
| MDCK Permeability | 8.38 | % | |
| PAMPA | 53.59 | % |
Distribution
| BBB Penetration | 7.07 | % |
Metabolism
| CYP450 1A2 Inhibitor | 2.01 | % | |
| CYP450 2C19 Inhibitor | 4.13 | % | |
| CYP450 2C9 Inhibitor | 7.70 | % | |
| CYP450 2C9 Substrate | 19.54 | % | |
| CYP450 2D6 Inhibitor | 14.76 | % | |
| CYP450 2D6 Substrate | 26.87 | % | |
| CYP450 3A4 Inhibitor | 5.41 | % | |
| CYP450 3A4 Substrate | 53.44 | % | |
| P-gp Inhibitor | 3.77 | % | |
| P-gp Substrate | 26.31 | % | |
| BCRP Inhibitor | 1.32 | % | |
| OATP1B1 Inhibitor | 12.38 | % | |
| OATP1B3 Inhibitor | 3.28 | % | |
| OCT2 Inhibitor | 26.83 | % |
Toxicity
| Ames Toxicity | 28.71 | % | |
| Biodegradation | 7.84 | % | |
| Carcinogenicity | 47.97 | % | |
| Genotoxicity | 68.26 | % | |
| ClinTox | 27.50 | % | |
| DILI | 75.19 | % | |
| Hepatotoxicity | 77.30 | % | |
| Eye Corrosion | 1.76 | % | |
| Eye Irritation | 3.40 | % | |
| Respiratory Toxicity | 12.51 | % | |
| Skin Sensitization | 65.14 | % | |
| FDAMDD | 64.55 | % | |
| Fish Toxicity | 82.56 | % | |
| Honey Bee Toxicity | 16.05 | % | |
| hERG Inhibitor | 54.54 | % | |
| NR-AhR | 7.16 | % | |
| NR-AR-LBD | 2.62 | % | |
| NR-AR | 3.19 | % | |
| NR-Aromatase | 0.74 | % | |
| NR-ER | 7.41 | % | |
| NR-PPAR-gamma | 0.75 | % | |
| NR-ER-LBD | 1.30 | % | |
| SR-ARE | 1.73 | % | |
| SR-ATAD5 | 2.74 | % | |
| SR-HSE | 1.33 | % | |
| SR-MMP | 1.50 | % | |
| SR-p53 | 2.00 | % |