Basic Information
| SMILES COPY | CCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1 |
| Molecular Weight | 336.479 |
| nBond | 27 |
| nRing | 3 |
| Rotatable Bonds | 6 |
| Heteroatoms | 3 |
| Hydrogen Bond Acceptors | 2 |
| Hydrogen Bond Donors | 0 |
| Fraction CSP3 | 0.409 |
| LogP | 4.137 |
| QED | 0.791 |
| SA Score | 1.977 |
Regression
Basic Properties
| LogS | -4.42 | log mol/L | |
| LogD | 2.70 | log mol/L | |
| LogP | 3.88 | log mol/L | |
| LogVP | -7.53 | log mmHg | |
| Melting Point | 87.41 | ℃ | |
| Boiling Point | 373.50 | ℃ | |
| Hydration Free Energy | -7.58 | kcal/mol |
Adsorption
| Bioavailability | 26.92 | % | |
| Caco-2 Permeability | -4.68 | log cm/s |
Distribution
| PPB | 75.66 | % | |
| VD | 0.99 | L/kg |
Metabolism
| CYP450 1A2 Inhibition | 4.74 | -log mol/L | |
| CYP450 2C19 Inhibition | 5.07 | -log mol/L | |
| CYP450 2C8 Inhibition | 4.79 | -log mol/L | |
| CYP450 2C9 Inhibition | 4.80 | -log mol/L | |
| CYP450 2D6 Inhibition | 6.86 | -log mol/L | |
| CYP450 3A4 Inhibition | 5.51 | -log mol/L | |
| P-gp Inhibition | 5.63 | -log mol/L | |
| PXR Activation | 4.47 | -log mol/L |
Excretion
| Clearance | 50.89 | uL·min-1·(106 cells)-1 | |
| Half Life | 16.77 | h |
Toxicity
| BZR Inhibition | 6.89 | -log mol/L | |
| COX-2 Inhibition | 5.72 | -log mol/L | |
| ER Inhibition | 6.93 | -log mol/L | |
| ER Affinity | -1.93 | ||
| hERG Inhibition | 5.55 | -log mol/L | |
| LC50DM | 6.09 | -log mol/L | |
| LC50FM | 5.74 | -log mol/L | |
| LD50Rat | 3.80 | -log mol/kg | |
| LogBCF | 1.87 | ||
| LogHD50 | 1.98 | log mg/L | |
| IGC50 | 3.25 | -log mol/L | |
| DDD | 28.01 | g | |
| Women Oral TDLo | 8.75 | mg/kg | |
| Man Oral TDLo | 15.23 | mg/kg | |
| Mammal Intraperitoneal LD50 | 387.57 | mg/kg | |
| Mammal Oral LD50 | 1359.72 | mg/kg | |
| Mammal Subcutaneous LD50 | 272.95 | mg/kg | |
| Mouse Intramuscular LD50 | 166.19 | mg/kg | |
| Mouse Intraperitoneal LDLo | 186.92 | mg/kg | |
| Mouse Intravenous LD50 | 4.38 | mg/kg | |
| Mouse Intravenous LDLo | 5.84 | mg/kg | |
| Mouse Oral LD50 | 525.12 | mg/kg | |
| Mouse Oral LDLo | 435.71 | mg/kg | |
| Mouse Parenteral LD50 | 79.62 | mg/kg | |
| Mouse Skin LD50 | 1830.10 | mg/kg | |
| Mouse Subcutaneous LD50 | 80.61 | mg/kg | |
| Mouse Subcutaneous LDLo | 201.38 | mg/kg | |
| Mouse TD50 | 78.60 | mg/kg | |
| Rat Intraperitoneal LD50 | 118.51 | mg/kg | |
| Rat Intramuscular LD50 | 321.66 | mg/kg | |
| Rat Intraperitoneal LD50 | 118.51 | mg/kg | |
| Rat Intraperitoneal LDLo | 270.75 | mg/kg | |
| Rat Intravenous LD50 | 3.70 | mg/kg | |
| Rat Intravenous LDLo | 35.08 | mg/kg | |
| Rat Oral LD50 | 49.28 | mg/kg | |
| Rat Oral LDLo | 2118.51 | mg/kg | |
| Rat Skin LD50 | 3770.43 | mg/kg | |
| Rat Subcutaneous LD50 | 35.79 | mg/kg | |
| Rat Subcutaneous LDLo | 435.99 | mg/kg | |
| Rat TD50 | 54.60 | mg/kg | |
| Fathead Minnow Toxicity | 23.13 | mg/L | |
| Tetrahymena pyriformis Toxicity | 1.14 | -log mol/L | |
| Caenorhabditis elegans Toxicity | 78.39 | μmol/L |
Classification
Adsorption
| Bioavailability | 62.99 | % | |
| Caco-2 Permeability | 76.14 | % | |
| HIA | 85.82 | % | |
| HOB | 29.21 | % | |
| MDCK Permeability | 8.18 | % | |
| PAMPA | 92.61 | % |
Distribution
| BBB Penetration | 97.08 | % |
Metabolism
| CYP450 1A2 Inhibitor | 19.39 | % | |
| CYP450 2C19 Inhibitor | 43.24 | % | |
| CYP450 2C9 Inhibitor | 15.09 | % | |
| CYP450 2C9 Substrate | 0.00 | % | |
| CYP450 2D6 Inhibitor | 81.87 | % | |
| CYP450 2D6 Substrate | 0.00 | % | |
| CYP450 3A4 Inhibitor | 51.86 | % | |
| CYP450 3A4 Substrate | 92.67 | % | |
| P-gp Inhibitor | 94.69 | % | |
| P-gp Substrate | 38.22 | % | |
| BCRP Inhibitor | 1.26 | % | |
| OATP1B1 Inhibitor | 18.74 | % | |
| OATP1B3 Inhibitor | 9.68 | % | |
| OCT2 Inhibitor | 26.83 | % |
Toxicity
| Ames Toxicity | 70.52 | % | |
| Biodegradation | 6.66 | % | |
| Carcinogenicity | 46.17 | % | |
| Genotoxicity | 19.35 | % | |
| ClinTox | 6.49 | % | |
| DILI | 20.54 | % | |
| Hepatotoxicity | 67.12 | % | |
| Eye Corrosion | 0.74 | % | |
| Eye Irritation | 0.64 | % | |
| Respiratory Toxicity | 89.98 | % | |
| Skin Sensitization | 63.78 | % | |
| FDAMDD | 3.71 | % | |
| Fish Toxicity | 96.44 | % | |
| Honey Bee Toxicity | 34.09 | % | |
| hERG Inhibitor | 96.38 | % | |
| NR-AhR | 2.45 | % | |
| NR-AR-LBD | 79.56 | % | |
| NR-AR | 85.80 | % | |
| NR-Aromatase | 5.05 | % | |
| NR-ER | 2.30 | % | |
| NR-PPAR-gamma | 3.99 | % | |
| NR-ER-LBD | 0.44 | % | |
| SR-ARE | 11.24 | % | |
| SR-ATAD5 | 0.59 | % | |
| SR-HSE | 0.83 | % | |
| SR-MMP | 7.38 | % | |
| SR-p53 | 4.56 | % |