Basic Information
| SMILES COPY | CC(=O)Nc1ccc(O)cc1 |
| Molecular Weight | 151.165 |
| nBond | 11 |
| nRing | 1 |
| Rotatable Bonds | 1 |
| Heteroatoms | 3 |
| Hydrogen Bond Acceptors | 2 |
| Hydrogen Bond Donors | 2 |
| Fraction CSP3 | 0.125 |
| LogP | 1.351 |
| QED | 0.595 |
| SA Score | 1.407 |
Regression
Basic Properties
| LogS | -1.32 | log mol/L | |
| LogD | 0.51 | log mol/L | |
| LogP | 0.65 | log mol/L | |
| LogVP | -5.30 | log mmHg | |
| Melting Point | 170.16 | ℃ | |
| Boiling Point | 306.99 | ℃ | |
| Hydration Free Energy | -12.21 | kcal/mol |
Adsorption
| Bioavailability | 71.24 | % | |
| Caco-2 Permeability | -4.72 | log cm/s |
Distribution
| PPB | 20.53 | % | |
| VD | 0.77 | L/kg |
Metabolism
| CYP450 1A2 Inhibition | 4.33 | -log mol/L | |
| CYP450 2C19 Inhibition | 4.62 | -log mol/L | |
| CYP450 2C8 Inhibition | 4.91 | -log mol/L | |
| CYP450 2C9 Inhibition | 4.20 | -log mol/L | |
| CYP450 2D6 Inhibition | 4.36 | -log mol/L | |
| CYP450 3A4 Inhibition | 5.75 | -log mol/L | |
| P-gp Inhibition | 5.13 | -log mol/L | |
| PXR Activation | 4.54 | -log mol/L |
Excretion
| Clearance | 35.31 | uL·min-1·(106 cells)-1 | |
| Half Life | 2.40 | h |
Toxicity
| BZR Inhibition | 4.76 | -log mol/L | |
| COX-2 Inhibition | 6.36 | -log mol/L | |
| ER Inhibition | 7.03 | -log mol/L | |
| ER Affinity | 0.59 | ||
| hERG Inhibition | 5.26 | -log mol/L | |
| LC50DM | 3.16 | -log mol/L | |
| LC50FM | 3.10 | -log mol/L | |
| LD50Rat | 1.74 | -log mol/kg | |
| LogBCF | 0.50 | ||
| LogHD50 | 3.19 | log mg/L | |
| IGC50 | 2.28 | -log mol/L | |
| DDD | 383.45 | g | |
| Women Oral TDLo | 4.44 | mg/kg | |
| Man Oral TDLo | 168.92 | mg/kg | |
| Mammal Intraperitoneal LD50 | 356.82 | mg/kg | |
| Mammal Oral LD50 | 289.92 | mg/kg | |
| Mammal Subcutaneous LD50 | 72.49 | mg/kg | |
| Mouse Intramuscular LD50 | 656.16 | mg/kg | |
| Mouse Intraperitoneal LDLo | 113.53 | mg/kg | |
| Mouse Intravenous LD50 | 681.71 | mg/kg | |
| Mouse Intravenous LDLo | 78.71 | mg/kg | |
| Mouse Oral LD50 | 471.12 | mg/kg | |
| Mouse Oral LDLo | 441.11 | mg/kg | |
| Mouse Parenteral LD50 | 194.72 | mg/kg | |
| Mouse Skin LD50 | 127.41 | mg/kg | |
| Mouse Subcutaneous LD50 | 256.55 | mg/kg | |
| Mouse Subcutaneous LDLo | 1106.31 | mg/kg | |
| Mouse TD50 | 78.60 | mg/kg | |
| Rat Intraperitoneal LD50 | 347.44 | mg/kg | |
| Rat Intramuscular LD50 | 585.72 | mg/kg | |
| Rat Intraperitoneal LD50 | 347.44 | mg/kg | |
| Rat Intraperitoneal LDLo | 121.64 | mg/kg | |
| Rat Intravenous LD50 | 56.68 | mg/kg | |
| Rat Intravenous LDLo | 102.51 | mg/kg | |
| Rat Oral LD50 | 2161.60 | mg/kg | |
| Rat Oral LDLo | 317.92 | mg/kg | |
| Rat Skin LD50 | 2919.69 | mg/kg | |
| Rat Subcutaneous LD50 | 1185.37 | mg/kg | |
| Rat Subcutaneous LDLo | 202.56 | mg/kg | |
| Rat TD50 | 61.81 | mg/kg | |
| Fathead Minnow Toxicity | 84.16 | mg/L | |
| Tetrahymena pyriformis Toxicity | -0.72 | -log mol/L | |
| Caenorhabditis elegans Toxicity | 242.94 | μmol/L |
Classification
Adsorption
| Bioavailability | 84.65 | % | |
| Caco-2 Permeability | 41.12 | % | |
| HIA | 85.87 | % | |
| HOB | 63.11 | % | |
| MDCK Permeability | 8.46 | % | |
| PAMPA | 87.37 | % |
Distribution
| BBB Penetration | 93.70 | % |
Metabolism
| CYP450 1A2 Inhibitor | 46.01 | % | |
| CYP450 2C19 Inhibitor | 16.47 | % | |
| CYP450 2C9 Inhibitor | 4.26 | % | |
| CYP450 2C9 Substrate | 100.00 | % | |
| CYP450 2D6 Inhibitor | 9.21 | % | |
| CYP450 2D6 Substrate | 100.00 | % | |
| CYP450 3A4 Inhibitor | 10.30 | % | |
| CYP450 3A4 Substrate | 92.67 | % | |
| P-gp Inhibitor | 2.35 | % | |
| P-gp Substrate | 15.35 | % | |
| BCRP Inhibitor | 0.16 | % | |
| OATP1B1 Inhibitor | 14.37 | % | |
| OATP1B3 Inhibitor | 1.32 | % | |
| OCT2 Inhibitor | 6.70 | % |
Toxicity
| Ames Toxicity | 11.80 | % | |
| Biodegradation | 16.72 | % | |
| Carcinogenicity | 41.54 | % | |
| Genotoxicity | 91.85 | % | |
| ClinTox | 1.51 | % | |
| DILI | 77.82 | % | |
| Hepatotoxicity | 54.98 | % | |
| Eye Corrosion | 1.02 | % | |
| Eye Irritation | 93.29 | % | |
| Respiratory Toxicity | 60.68 | % | |
| Skin Sensitization | 55.80 | % | |
| FDAMDD | 97.94 | % | |
| Fish Toxicity | 38.08 | % | |
| Honey Bee Toxicity | 37.02 | % | |
| hERG Inhibitor | 43.09 | % | |
| NR-AhR | 2.44 | % | |
| NR-AR-LBD | 4.60 | % | |
| NR-AR | 0.26 | % | |
| NR-Aromatase | 0.73 | % | |
| NR-ER | 5.06 | % | |
| NR-PPAR-gamma | 1.41 | % | |
| NR-ER-LBD | 0.94 | % | |
| SR-ARE | 23.63 | % | |
| SR-ATAD5 | 3.85 | % | |
| SR-HSE | 5.92 | % | |
| SR-MMP | 4.41 | % | |
| SR-p53 | 6.87 | % |