Basic Information
| SMILES COPY | COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1 |
| Molecular Weight | 357.793 |
| nBond | 27 |
| nRing | 3 |
| Rotatable Bonds | 4 |
| Heteroatoms | 6 |
| Hydrogen Bond Acceptors | 4 |
| Hydrogen Bond Donors | 1 |
| Fraction CSP3 | 0.158 |
| LogP | 3.927 |
| QED | 0.768 |
| SA Score | 2.078 |
Regression
Basic Properties
| LogS | -5.12 | log mol/L | |
| LogD | 1.29 | log mol/L | |
| LogP | 3.85 | log mol/L | |
| LogVP | -8.97 | log mmHg | |
| Melting Point | 164.38 | ℃ | |
| Boiling Point | 362.29 | ℃ | |
| Hydration Free Energy | -6.33 | kcal/mol |
Adsorption
| Bioavailability | 94.29 | % | |
| Caco-2 Permeability | -4.74 | log cm/s |
Distribution
| PPB | 95.66 | % | |
| VD | 0.20 | L/kg |
Metabolism
| CYP450 1A2 Inhibition | 4.96 | -log mol/L | |
| CYP450 2C19 Inhibition | 5.22 | -log mol/L | |
| CYP450 2C8 Inhibition | 5.12 | -log mol/L | |
| CYP450 2C9 Inhibition | 4.83 | -log mol/L | |
| CYP450 2D6 Inhibition | 5.08 | -log mol/L | |
| CYP450 3A4 Inhibition | 5.12 | -log mol/L | |
| P-gp Inhibition | 4.54 | -log mol/L | |
| PXR Activation | 4.72 | -log mol/L |
Excretion
| Clearance | 76.56 | uL·min-1·(106 cells)-1 | |
| Half Life | 1.70 | h |
Toxicity
| BZR Inhibition | 6.92 | -log mol/L | |
| COX-2 Inhibition | 7.15 | -log mol/L | |
| ER Inhibition | 7.06 | -log mol/L | |
| ER Affinity | 4.23 | ||
| hERG Inhibition | 5.41 | -log mol/L | |
| LC50DM | 5.95 | -log mol/L | |
| LC50FM | 5.99 | -log mol/L | |
| LD50Rat | 3.93 | -log mol/kg | |
| LogBCF | 1.90 | ||
| LogHD50 | 2.10 | log mg/L | |
| IGC50 | 4.56 | -log mol/L | |
| DDD | 99.90 | g | |
| Women Oral TDLo | 7.94 | mg/kg | |
| Man Oral TDLo | 1.84 | mg/kg | |
| Mammal Intraperitoneal LD50 | 1237.62 | mg/kg | |
| Mammal Oral LD50 | 10.08 | mg/kg | |
| Mammal Subcutaneous LD50 | 286.72 | mg/kg | |
| Mouse Intramuscular LD50 | 62.75 | mg/kg | |
| Mouse Intraperitoneal LDLo | 185.64 | mg/kg | |
| Mouse Intravenous LD50 | 35.49 | mg/kg | |
| Mouse Intravenous LDLo | 80.22 | mg/kg | |
| Mouse Oral LD50 | 22.39 | mg/kg | |
| Mouse Oral LDLo | 1409.06 | mg/kg | |
| Mouse Parenteral LD50 | 363.98 | mg/kg | |
| Mouse Skin LD50 | 4970.74 | mg/kg | |
| Mouse Subcutaneous LD50 | 150.85 | mg/kg | |
| Mouse Subcutaneous LDLo | 1955.72 | mg/kg | |
| Mouse TD50 | 78.60 | mg/kg | |
| Rat Intraperitoneal LD50 | 18.32 | mg/kg | |
| Rat Intramuscular LD50 | 33.14 | mg/kg | |
| Rat Intraperitoneal LD50 | 18.32 | mg/kg | |
| Rat Intraperitoneal LDLo | 287.90 | mg/kg | |
| Rat Intravenous LD50 | 111.96 | mg/kg | |
| Rat Intravenous LDLo | 36.08 | mg/kg | |
| Rat Oral LD50 | 137.61 | mg/kg | |
| Rat Oral LDLo | 3096.73 | mg/kg | |
| Rat Skin LD50 | 784.62 | mg/kg | |
| Rat Subcutaneous LD50 | 234.27 | mg/kg | |
| Rat Subcutaneous LDLo | 213.05 | mg/kg | |
| Rat TD50 | 69.04 | mg/kg | |
| Fathead Minnow Toxicity | -0.36 | mg/L | |
| Tetrahymena pyriformis Toxicity | 1.43 | -log mol/L | |
| Caenorhabditis elegans Toxicity | 137.38 | μmol/L |
Classification
Adsorption
| Bioavailability | 84.65 | % | |
| Caco-2 Permeability | 50.00 | % | |
| HIA | 99.68 | % | |
| HOB | 72.40 | % | |
| MDCK Permeability | 8.78 | % | |
| PAMPA | 83.17 | % |
Distribution
| BBB Penetration | 68.52 | % |
Metabolism
| CYP450 1A2 Inhibitor | 77.14 | % | |
| CYP450 2C19 Inhibitor | 66.72 | % | |
| CYP450 2C9 Inhibitor | 9.33 | % | |
| CYP450 2C9 Substrate | 100.00 | % | |
| CYP450 2D6 Inhibitor | 12.14 | % | |
| CYP450 2D6 Substrate | 0.00 | % | |
| CYP450 3A4 Inhibitor | 11.37 | % | |
| CYP450 3A4 Substrate | 78.62 | % | |
| P-gp Inhibitor | 4.79 | % | |
| P-gp Substrate | 6.05 | % | |
| BCRP Inhibitor | 7.48 | % | |
| OATP1B1 Inhibitor | 12.46 | % | |
| OATP1B3 Inhibitor | 5.61 | % | |
| OCT2 Inhibitor | 6.70 | % |
Toxicity
| Ames Toxicity | 11.17 | % | |
| Biodegradation | 4.45 | % | |
| Carcinogenicity | 29.94 | % | |
| Genotoxicity | 92.81 | % | |
| ClinTox | 11.86 | % | |
| DILI | 83.82 | % | |
| Hepatotoxicity | 86.80 | % | |
| Eye Corrosion | 0.72 | % | |
| Eye Irritation | 8.25 | % | |
| Respiratory Toxicity | 78.33 | % | |
| Skin Sensitization | 48.50 | % | |
| FDAMDD | 26.99 | % | |
| Fish Toxicity | 94.49 | % | |
| Honey Bee Toxicity | 43.44 | % | |
| hERG Inhibitor | 82.61 | % | |
| NR-AhR | 65.65 | % | |
| NR-AR-LBD | 1.08 | % | |
| NR-AR | 2.55 | % | |
| NR-Aromatase | 19.42 | % | |
| NR-ER | 5.07 | % | |
| NR-PPAR-gamma | 50.00 | % | |
| NR-ER-LBD | 0.64 | % | |
| SR-ARE | 18.29 | % | |
| SR-ATAD5 | 4.16 | % | |
| SR-HSE | 6.18 | % | |
| SR-MMP | 7.98 | % | |
| SR-p53 | 9.97 | % |