Basic Information
| SMILES COPY | CC(=O)Oc1ccccc1C(=O)O |
| Molecular Weight | 180.159 |
| nBond | 13 |
| nRing | 1 |
| Rotatable Bonds | 2 |
| Heteroatoms | 4 |
| Hydrogen Bond Acceptors | 3 |
| Hydrogen Bond Donors | 1 |
| Fraction CSP3 | 0.111 |
| LogP | 1.31 |
| QED | 0.55 |
| SA Score | 1.58 |
Regression
Basic Properties
| LogS | -1.78 | log mol/L | |
| LogD | -2.28 | log mol/L | |
| LogP | 1.03 | log mol/L | |
| LogVP | -4.70 | log mmHg | |
| Melting Point | 116.71 | ℃ | |
| Boiling Point | 293.15 | ℃ | |
| Hydration Free Energy | -9.84 | kcal/mol |
Adsorption
| Bioavailability | 68.10 | % | |
| Caco-2 Permeability | -4.75 | log cm/s |
Distribution
| PPB | 52.20 | % | |
| VD | 0.12 | L/kg |
Metabolism
| CYP450 1A2 Inhibition | 4.44 | -log mol/L | |
| CYP450 2C19 Inhibition | 3.95 | -log mol/L | |
| CYP450 2C8 Inhibition | 4.73 | -log mol/L | |
| CYP450 2C9 Inhibition | 4.25 | -log mol/L | |
| CYP450 2D6 Inhibition | 4.50 | -log mol/L | |
| CYP450 3A4 Inhibition | 4.53 | -log mol/L | |
| P-gp Inhibition | 4.49 | -log mol/L | |
| PXR Activation | 6.16 | -log mol/L |
Excretion
| Clearance | 37.68 | uL·min-1·(106 cells)-1 | |
| Half Life | 0.36 | h |
Toxicity
| BZR Inhibition | 5.31 | -log mol/L | |
| COX-2 Inhibition | 6.36 | -log mol/L | |
| ER Inhibition | 7.03 | -log mol/L | |
| ER Affinity | 5.91 | ||
| hERG Inhibition | 5.26 | -log mol/L | |
| LC50DM | 3.42 | -log mol/L | |
| LC50FM | 3.18 | -log mol/L | |
| LD50Rat | 2.21 | -log mol/kg | |
| LogBCF | 0.63 | ||
| LogHD50 | 3.15 | log mg/L | |
| IGC50 | 2.57 | -log mol/L | |
| DDD | 456.55 | g | |
| Women Oral TDLo | 635.36 | mg/kg | |
| Man Oral TDLo | 212.58 | mg/kg | |
| Mammal Intraperitoneal LD50 | 167.76 | mg/kg | |
| Mammal Oral LD50 | 1390.43 | mg/kg | |
| Mammal Subcutaneous LD50 | 237.98 | mg/kg | |
| Mouse Intramuscular LD50 | 190.21 | mg/kg | |
| Mouse Intraperitoneal LDLo | 97.84 | mg/kg | |
| Mouse Intravenous LD50 | 842.23 | mg/kg | |
| Mouse Intravenous LDLo | 105.87 | mg/kg | |
| Mouse Oral LD50 | 374.99 | mg/kg | |
| Mouse Oral LDLo | 530.04 | mg/kg | |
| Mouse Parenteral LD50 | 367.43 | mg/kg | |
| Mouse Skin LD50 | 214.33 | mg/kg | |
| Mouse Subcutaneous LD50 | 420.30 | mg/kg | |
| Mouse Subcutaneous LDLo | 81.73 | mg/kg | |
| Mouse TD50 | 78.60 | mg/kg | |
| Rat Intraperitoneal LD50 | 1173.32 | mg/kg | |
| Rat Intramuscular LD50 | 99.83 | mg/kg | |
| Rat Intraperitoneal LD50 | 1173.32 | mg/kg | |
| Rat Intraperitoneal LDLo | 144.97 | mg/kg | |
| Rat Intravenous LD50 | 345.48 | mg/kg | |
| Rat Intravenous LDLo | 55.91 | mg/kg | |
| Rat Oral LD50 | 994.18 | mg/kg | |
| Rat Oral LDLo | 407.42 | mg/kg | |
| Rat Skin LD50 | 2685.17 | mg/kg | |
| Rat Subcutaneous LD50 | 4356.85 | mg/kg | |
| Rat Subcutaneous LDLo | 110.26 | mg/kg | |
| Rat TD50 | 104.53 | mg/kg | |
| Fathead Minnow Toxicity | 53.26 | mg/L | |
| Tetrahymena pyriformis Toxicity | -0.35 | -log mol/L | |
| Caenorhabditis elegans Toxicity | 242.69 | μmol/L |
Classification
Adsorption
| Bioavailability | 73.76 | % | |
| Caco-2 Permeability | 18.49 | % | |
| HIA | 99.68 | % | |
| HOB | 72.58 | % | |
| MDCK Permeability | 8.44 | % | |
| PAMPA | 82.22 | % |
Distribution
| BBB Penetration | 87.28 | % |
Metabolism
| CYP450 1A2 Inhibitor | 6.43 | % | |
| CYP450 2C19 Inhibitor | 9.53 | % | |
| CYP450 2C9 Inhibitor | 20.33 | % | |
| CYP450 2C9 Substrate | 100.00 | % | |
| CYP450 2D6 Inhibitor | 15.05 | % | |
| CYP450 2D6 Substrate | 26.86 | % | |
| CYP450 3A4 Inhibitor | 14.83 | % | |
| CYP450 3A4 Substrate | 6.77 | % | |
| P-gp Inhibitor | 2.93 | % | |
| P-gp Substrate | 1.11 | % | |
| BCRP Inhibitor | 0.07 | % | |
| OATP1B1 Inhibitor | 7.51 | % | |
| OATP1B3 Inhibitor | 0.90 | % | |
| OCT2 Inhibitor | 6.70 | % |
Toxicity
| Ames Toxicity | 2.43 | % | |
| Biodegradation | 96.24 | % | |
| Carcinogenicity | 42.57 | % | |
| Genotoxicity | 28.84 | % | |
| ClinTox | 1.03 | % | |
| DILI | 71.64 | % | |
| Hepatotoxicity | 75.57 | % | |
| Eye Corrosion | 22.93 | % | |
| Eye Irritation | 88.67 | % | |
| Respiratory Toxicity | 39.21 | % | |
| Skin Sensitization | 45.06 | % | |
| FDAMDD | 96.07 | % | |
| Fish Toxicity | 29.34 | % | |
| Honey Bee Toxicity | 37.22 | % | |
| hERG Inhibitor | 43.80 | % | |
| NR-AhR | 2.60 | % | |
| NR-AR-LBD | 3.05 | % | |
| NR-AR | 1.31 | % | |
| NR-Aromatase | 0.64 | % | |
| NR-ER | 2.78 | % | |
| NR-PPAR-gamma | 0.77 | % | |
| NR-ER-LBD | 0.33 | % | |
| SR-ARE | 1.96 | % | |
| SR-ATAD5 | 0.15 | % | |
| SR-HSE | 0.99 | % | |
| SR-MMP | 2.10 | % | |
| SR-p53 | 2.50 | % |