Basic Information
| SMILES COPY | CCOC(=O)C1=CC(OC(CC)CC)C(NC(C)=O)C(N)C1 |
| Molecular Weight | 312.41 |
| nBond | 22 |
| nRing | 1 |
| Rotatable Bonds | 7 |
| Heteroatoms | 6 |
| Hydrogen Bond Acceptors | 5 |
| Hydrogen Bond Donors | 2 |
| Fraction CSP3 | 0.75 |
| LogP | 1.285 |
| QED | 0.691 |
| SA Score | 3.758 |
Regression
Basic Properties
| LogS | -3.63 | log mol/L | |
| LogD | -0.28 | log mol/L | |
| LogP | 0.81 | log mol/L | |
| LogVP | -5.75 | log mmHg | |
| Melting Point | 90.48 | ℃ | |
| Boiling Point | 328.90 | ℃ | |
| Hydration Free Energy | -6.99 | kcal/mol |
Adsorption
| Bioavailability | 74.90 | % | |
| Caco-2 Permeability | -4.95 | log cm/s |
Distribution
| PPB | 59.56 | % | |
| VD | 1.44 | L/kg |
Metabolism
| CYP450 1A2 Inhibition | 4.84 | -log mol/L | |
| CYP450 2C19 Inhibition | 4.92 | -log mol/L | |
| CYP450 2C8 Inhibition | 4.71 | -log mol/L | |
| CYP450 2C9 Inhibition | 5.24 | -log mol/L | |
| CYP450 2D6 Inhibition | 6.90 | -log mol/L | |
| CYP450 3A4 Inhibition | 7.19 | -log mol/L | |
| P-gp Inhibition | 2.98 | -log mol/L | |
| PXR Activation | 5.03 | -log mol/L |
Excretion
| Clearance | 34.16 | uL·min-1·(106 cells)-1 | |
| Half Life | 5.38 | h |
Toxicity
| BZR Inhibition | 6.78 | -log mol/L | |
| COX-2 Inhibition | 5.62 | -log mol/L | |
| ER Inhibition | 7.03 | -log mol/L | |
| ER Affinity | 1.62 | ||
| hERG Inhibition | 5.24 | -log mol/L | |
| LC50DM | 4.27 | -log mol/L | |
| LC50FM | 4.67 | -log mol/L | |
| LD50Rat | 1.95 | -log mol/kg | |
| LogBCF | -0.18 | ||
| LogHD50 | 2.45 | log mg/L | |
| IGC50 | 3.72 | -log mol/L | |
| DDD | 203.69 | g | |
| Women Oral TDLo | 18.47 | mg/kg | |
| Man Oral TDLo | 26.53 | mg/kg | |
| Mammal Intraperitoneal LD50 | 753.91 | mg/kg | |
| Mammal Oral LD50 | 1846.23 | mg/kg | |
| Mammal Subcutaneous LD50 | 207.85 | mg/kg | |
| Mouse Intramuscular LD50 | 92.07 | mg/kg | |
| Mouse Intraperitoneal LDLo | 286.15 | mg/kg | |
| Mouse Intravenous LD50 | 79.34 | mg/kg | |
| Mouse Intravenous LDLo | 673.54 | mg/kg | |
| Mouse Oral LD50 | 603.74 | mg/kg | |
| Mouse Oral LDLo | 1016.14 | mg/kg | |
| Mouse Parenteral LD50 | 43.31 | mg/kg | |
| Mouse Skin LD50 | 7430.74 | mg/kg | |
| Mouse Subcutaneous LD50 | 396.35 | mg/kg | |
| Mouse Subcutaneous LDLo | 18.80 | mg/kg | |
| Mouse TD50 | 78.60 | mg/kg | |
| Rat Intraperitoneal LD50 | 501.72 | mg/kg | |
| Rat Intramuscular LD50 | 88.37 | mg/kg | |
| Rat Intraperitoneal LD50 | 501.72 | mg/kg | |
| Rat Intraperitoneal LDLo | 251.38 | mg/kg | |
| Rat Intravenous LD50 | 78.13 | mg/kg | |
| Rat Intravenous LDLo | 66.86 | mg/kg | |
| Rat Oral LD50 | 3349.44 | mg/kg | |
| Rat Oral LDLo | 1223.80 | mg/kg | |
| Rat Skin LD50 | 3755.61 | mg/kg | |
| Rat Subcutaneous LD50 | 5462.41 | mg/kg | |
| Rat Subcutaneous LDLo | 192.44 | mg/kg | |
| Rat TD50 | 37.88 | mg/kg | |
| Fathead Minnow Toxicity | 28.04 | mg/L | |
| Tetrahymena pyriformis Toxicity | 0.45 | -log mol/L | |
| Caenorhabditis elegans Toxicity | 196.20 | μmol/L |
Classification
Adsorption
| Bioavailability | 86.59 | % | |
| Caco-2 Permeability | 29.95 | % | |
| HIA | 86.68 | % | |
| HOB | 67.23 | % | |
| MDCK Permeability | 8.49 | % | |
| PAMPA | 90.20 | % |
Distribution
| BBB Penetration | 76.53 | % |
Metabolism
| CYP450 1A2 Inhibitor | 7.46 | % | |
| CYP450 2C19 Inhibitor | 35.50 | % | |
| CYP450 2C9 Inhibitor | 15.16 | % | |
| CYP450 2C9 Substrate | 19.54 | % | |
| CYP450 2D6 Inhibitor | 9.21 | % | |
| CYP450 2D6 Substrate | 26.72 | % | |
| CYP450 3A4 Inhibitor | 16.15 | % | |
| CYP450 3A4 Substrate | 26.58 | % | |
| P-gp Inhibitor | 16.68 | % | |
| P-gp Substrate | 24.87 | % | |
| BCRP Inhibitor | 1.22 | % | |
| OATP1B1 Inhibitor | 15.63 | % | |
| OATP1B3 Inhibitor | 2.63 | % | |
| OCT2 Inhibitor | 26.83 | % |
Toxicity
| Ames Toxicity | 24.96 | % | |
| Biodegradation | 10.96 | % | |
| Carcinogenicity | 52.64 | % | |
| Genotoxicity | 90.30 | % | |
| ClinTox | 2.04 | % | |
| DILI | 83.82 | % | |
| Hepatotoxicity | 77.31 | % | |
| Eye Corrosion | 1.01 | % | |
| Eye Irritation | 4.55 | % | |
| Respiratory Toxicity | 67.13 | % | |
| Skin Sensitization | 57.43 | % | |
| FDAMDD | 88.28 | % | |
| Fish Toxicity | 94.91 | % | |
| Honey Bee Toxicity | 31.39 | % | |
| hERG Inhibitor | 17.24 | % | |
| NR-AhR | 8.16 | % | |
| NR-AR-LBD | 2.02 | % | |
| NR-AR | 1.80 | % | |
| NR-Aromatase | 1.84 | % | |
| NR-ER | 6.89 | % | |
| NR-PPAR-gamma | 0.72 | % | |
| NR-ER-LBD | 1.99 | % | |
| SR-ARE | 1.20 | % | |
| SR-ATAD5 | 1.34 | % | |
| SR-HSE | 1.66 | % | |
| SR-MMP | 2.06 | % | |
| SR-p53 | 1.66 | % |