Basic Information
| SMILES COPY | CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1 |
| Molecular Weight | 382.891 |
| nBond | 30 |
| nRing | 4 |
| Rotatable Bonds | 1 |
| Heteroatoms | 5 |
| Hydrogen Bond Acceptors | 3 |
| Hydrogen Bond Donors | 0 |
| Fraction CSP3 | 0.364 |
| LogP | 4.888 |
| QED | 0.705 |
| SA Score | 2.517 |
Regression
Basic Properties
| LogS | -5.39 | log mol/L | |
| LogD | 4.37 | log mol/L | |
| LogP | 4.97 | log mol/L | |
| LogVP | -8.63 | log mmHg | |
| Melting Point | 127.64 | ℃ | |
| Boiling Point | 377.72 | ℃ | |
| Hydration Free Energy | -6.11 | kcal/mol |
Adsorption
| Bioavailability | 39.90 | % | |
| Caco-2 Permeability | -4.95 | log cm/s |
Distribution
| PPB | 85.33 | % | |
| VD | 3.83 | L/kg |
Metabolism
| CYP450 1A2 Inhibition | 4.60 | -log mol/L | |
| CYP450 2C19 Inhibition | 5.23 | -log mol/L | |
| CYP450 2C8 Inhibition | 5.43 | -log mol/L | |
| CYP450 2C9 Inhibition | 5.16 | -log mol/L | |
| CYP450 2D6 Inhibition | 5.27 | -log mol/L | |
| CYP450 3A4 Inhibition | 4.91 | -log mol/L | |
| P-gp Inhibition | 4.84 | -log mol/L | |
| PXR Activation | 4.97 | -log mol/L |
Excretion
| Clearance | 43.90 | uL·min-1·(106 cells)-1 | |
| Half Life | 13.17 | h |
Toxicity
| BZR Inhibition | 7.24 | -log mol/L | |
| COX-2 Inhibition | 6.62 | -log mol/L | |
| ER Inhibition | 6.90 | -log mol/L | |
| ER Affinity | 5.18 | ||
| hERG Inhibition | 4.73 | -log mol/L | |
| LC50DM | 6.78 | -log mol/L | |
| LC50FM | 6.09 | -log mol/L | |
| LD50Rat | 2.75 | -log mol/kg | |
| LogBCF | 2.38 | ||
| LogHD50 | 2.16 | log mg/L | |
| IGC50 | 3.93 | -log mol/L | |
| DDD | 19.77 | g | |
| Women Oral TDLo | 5.31 | mg/kg | |
| Man Oral TDLo | 10.49 | mg/kg | |
| Mammal Intraperitoneal LD50 | 268.64 | mg/kg | |
| Mammal Oral LD50 | 493.48 | mg/kg | |
| Mammal Subcutaneous LD50 | 248.97 | mg/kg | |
| Mouse Intramuscular LD50 | 239.50 | mg/kg | |
| Mouse Intraperitoneal LDLo | 190.22 | mg/kg | |
| Mouse Intravenous LD50 | 48.06 | mg/kg | |
| Mouse Intravenous LDLo | 13.95 | mg/kg | |
| Mouse Oral LD50 | 1097.45 | mg/kg | |
| Mouse Oral LDLo | 473.97 | mg/kg | |
| Mouse Parenteral LD50 | 56.74 | mg/kg | |
| Mouse Skin LD50 | 4387.97 | mg/kg | |
| Mouse Subcutaneous LD50 | 571.48 | mg/kg | |
| Mouse Subcutaneous LDLo | 376.66 | mg/kg | |
| Mouse TD50 | 78.60 | mg/kg | |
| Rat Intraperitoneal LD50 | 519.98 | mg/kg | |
| Rat Intramuscular LD50 | 542.31 | mg/kg | |
| Rat Intraperitoneal LD50 | 519.98 | mg/kg | |
| Rat Intraperitoneal LDLo | 308.10 | mg/kg | |
| Rat Intravenous LD50 | 18.76 | mg/kg | |
| Rat Intravenous LDLo | 33.83 | mg/kg | |
| Rat Oral LD50 | 1013.71 | mg/kg | |
| Rat Oral LDLo | 4132.86 | mg/kg | |
| Rat Skin LD50 | 974.89 | mg/kg | |
| Rat Subcutaneous LD50 | 1582.11 | mg/kg | |
| Rat Subcutaneous LDLo | 344.61 | mg/kg | |
| Rat TD50 | 62.33 | mg/kg | |
| Fathead Minnow Toxicity | 8.24 | mg/L | |
| Tetrahymena pyriformis Toxicity | 1.46 | -log mol/L | |
| Caenorhabditis elegans Toxicity | 86.44 | μmol/L |
Classification
Adsorption
| Bioavailability | 63.06 | % | |
| Caco-2 Permeability | 30.69 | % | |
| HIA | 99.68 | % | |
| HOB | 64.60 | % | |
| MDCK Permeability | 7.97 | % | |
| PAMPA | 86.63 | % |
Distribution
| BBB Penetration | 96.26 | % |
Metabolism
| CYP450 1A2 Inhibitor | 65.32 | % | |
| CYP450 2C19 Inhibitor | 82.61 | % | |
| CYP450 2C9 Inhibitor | 89.32 | % | |
| CYP450 2C9 Substrate | 19.54 | % | |
| CYP450 2D6 Inhibitor | 12.45 | % | |
| CYP450 2D6 Substrate | 28.01 | % | |
| CYP450 3A4 Inhibitor | 92.74 | % | |
| CYP450 3A4 Substrate | 59.41 | % | |
| P-gp Inhibitor | 94.68 | % | |
| P-gp Substrate | 27.37 | % | |
| BCRP Inhibitor | 0.62 | % | |
| OATP1B1 Inhibitor | 29.40 | % | |
| OATP1B3 Inhibitor | 17.10 | % | |
| OCT2 Inhibitor | 6.70 | % |
Toxicity
| Ames Toxicity | 35.29 | % | |
| Biodegradation | 13.54 | % | |
| Carcinogenicity | 41.39 | % | |
| Genotoxicity | 51.40 | % | |
| ClinTox | 8.06 | % | |
| DILI | 20.62 | % | |
| Hepatotoxicity | 77.30 | % | |
| Eye Corrosion | 1.01 | % | |
| Eye Irritation | 1.05 | % | |
| Respiratory Toxicity | 58.14 | % | |
| Skin Sensitization | 43.62 | % | |
| FDAMDD | 3.71 | % | |
| Fish Toxicity | 94.92 | % | |
| Honey Bee Toxicity | 40.04 | % | |
| hERG Inhibitor | 91.65 | % | |
| NR-AhR | 6.48 | % | |
| NR-AR-LBD | 3.87 | % | |
| NR-AR | 3.00 | % | |
| NR-Aromatase | 7.58 | % | |
| NR-ER | 11.27 | % | |
| NR-PPAR-gamma | 4.30 | % | |
| NR-ER-LBD | 2.99 | % | |
| SR-ARE | 64.78 | % | |
| SR-ATAD5 | 1.95 | % | |
| SR-HSE | 1.15 | % | |
| SR-MMP | 24.22 | % | |
| SR-p53 | 60.26 | % |