Basic Information
| SMILES COPY | CN(C)CCOC(c1ccccc1)c1ccccc1 |
| Molecular Weight | 255.361 |
| nBond | 20 |
| nRing | 2 |
| Rotatable Bonds | 6 |
| Heteroatoms | 2 |
| Hydrogen Bond Acceptors | 2 |
| Hydrogen Bond Donors | 0 |
| Fraction CSP3 | 0.294 |
| LogP | 3.354 |
| QED | 0.785 |
| SA Score | 1.815 |
Regression
Basic Properties
| LogS | -3.66 | log mol/L | |
| LogD | 2.12 | log mol/L | |
| LogP | 3.51 | log mol/L | |
| LogVP | -4.05 | log mmHg | |
| Melting Point | 55.42 | ℃ | |
| Boiling Point | 316.62 | ℃ | |
| Hydration Free Energy | -8.10 | kcal/mol |
Adsorption
| Bioavailability | 53.39 | % | |
| Caco-2 Permeability | -4.37 | log cm/s |
Distribution
| PPB | 75.12 | % | |
| VD | 6.40 | L/kg |
Metabolism
| CYP450 1A2 Inhibition | 4.89 | -log mol/L | |
| CYP450 2C19 Inhibition | 4.94 | -log mol/L | |
| CYP450 2C8 Inhibition | 4.69 | -log mol/L | |
| CYP450 2C9 Inhibition | 5.94 | -log mol/L | |
| CYP450 2D6 Inhibition | 6.00 | -log mol/L | |
| CYP450 3A4 Inhibition | 4.67 | -log mol/L | |
| P-gp Inhibition | 4.53 | -log mol/L | |
| PXR Activation | 4.88 | -log mol/L |
Excretion
| Clearance | 91.01 | uL·min-1·(106 cells)-1 | |
| Half Life | 9.97 | h |
Toxicity
| BZR Inhibition | 5.86 | -log mol/L | |
| COX-2 Inhibition | 5.88 | -log mol/L | |
| ER Inhibition | 7.02 | -log mol/L | |
| ER Affinity | 2.12 | ||
| hERG Inhibition | 4.81 | -log mol/L | |
| LC50DM | 5.06 | -log mol/L | |
| LC50FM | 5.08 | -log mol/L | |
| LD50Rat | 2.49 | -log mol/kg | |
| LogBCF | 2.16 | ||
| LogHD50 | 1.98 | log mg/L | |
| IGC50 | 4.00 | -log mol/L | |
| DDD | 125.85 | g | |
| Women Oral TDLo | 61.64 | mg/kg | |
| Man Oral TDLo | 12.88 | mg/kg | |
| Mammal Intraperitoneal LD50 | 100.63 | mg/kg | |
| Mammal Oral LD50 | 254.64 | mg/kg | |
| Mammal Subcutaneous LD50 | 72.34 | mg/kg | |
| Mouse Intramuscular LD50 | 132.05 | mg/kg | |
| Mouse Intraperitoneal LDLo | 29.74 | mg/kg | |
| Mouse Intravenous LD50 | 35.91 | mg/kg | |
| Mouse Intravenous LDLo | 11.44 | mg/kg | |
| Mouse Oral LD50 | 198.28 | mg/kg | |
| Mouse Oral LDLo | 777.22 | mg/kg | |
| Mouse Parenteral LD50 | 132.16 | mg/kg | |
| Mouse Skin LD50 | 4238.08 | mg/kg | |
| Mouse Subcutaneous LD50 | 92.90 | mg/kg | |
| Mouse Subcutaneous LDLo | 252.01 | mg/kg | |
| Mouse TD50 | 78.60 | mg/kg | |
| Rat Intraperitoneal LD50 | 96.97 | mg/kg | |
| Rat Intramuscular LD50 | 56.78 | mg/kg | |
| Rat Intraperitoneal LD50 | 96.97 | mg/kg | |
| Rat Intraperitoneal LDLo | 205.48 | mg/kg | |
| Rat Intravenous LD50 | 30.28 | mg/kg | |
| Rat Intravenous LDLo | 30.20 | mg/kg | |
| Rat Oral LD50 | 507.93 | mg/kg | |
| Rat Oral LDLo | 1492.34 | mg/kg | |
| Rat Skin LD50 | 5739.04 | mg/kg | |
| Rat Subcutaneous LD50 | 266.12 | mg/kg | |
| Rat Subcutaneous LDLo | 137.22 | mg/kg | |
| Rat TD50 | 4.02 | mg/kg | |
| Fathead Minnow Toxicity | 28.52 | mg/L | |
| Tetrahymena pyriformis Toxicity | 1.15 | -log mol/L | |
| Caenorhabditis elegans Toxicity | 103.07 | μmol/L |
Classification
Adsorption
| Bioavailability | 84.65 | % | |
| Caco-2 Permeability | 85.51 | % | |
| HIA | 86.21 | % | |
| HOB | 44.05 | % | |
| MDCK Permeability | 8.06 | % | |
| PAMPA | 89.23 | % |
Distribution
| BBB Penetration | 96.98 | % |
Metabolism
| CYP450 1A2 Inhibitor | 26.49 | % | |
| CYP450 2C19 Inhibitor | 19.45 | % | |
| CYP450 2C9 Inhibitor | 8.55 | % | |
| CYP450 2C9 Substrate | 0.00 | % | |
| CYP450 2D6 Inhibitor | 16.81 | % | |
| CYP450 2D6 Substrate | 100.00 | % | |
| CYP450 3A4 Inhibitor | 9.55 | % | |
| CYP450 3A4 Substrate | 6.77 | % | |
| P-gp Inhibitor | 0.17 | % | |
| P-gp Substrate | 27.20 | % | |
| BCRP Inhibitor | 4.55 | % | |
| OATP1B1 Inhibitor | 12.46 | % | |
| OATP1B3 Inhibitor | 9.12 | % | |
| OCT2 Inhibitor | 96.81 | % |
Toxicity
| Ames Toxicity | 6.38 | % | |
| Biodegradation | 5.12 | % | |
| Carcinogenicity | 29.94 | % | |
| Genotoxicity | 8.95 | % | |
| ClinTox | 10.65 | % | |
| DILI | 20.50 | % | |
| Hepatotoxicity | 60.17 | % | |
| Eye Corrosion | 1.01 | % | |
| Eye Irritation | 22.81 | % | |
| Respiratory Toxicity | 85.11 | % | |
| Skin Sensitization | 88.37 | % | |
| FDAMDD | 3.71 | % | |
| Fish Toxicity | 90.92 | % | |
| Honey Bee Toxicity | 33.66 | % | |
| hERG Inhibitor | 96.13 | % | |
| NR-AhR | 14.34 | % | |
| NR-AR-LBD | 0.53 | % | |
| NR-AR | 0.30 | % | |
| NR-Aromatase | 5.90 | % | |
| NR-ER | 18.04 | % | |
| NR-PPAR-gamma | 1.88 | % | |
| NR-ER-LBD | 2.99 | % | |
| SR-ARE | 4.04 | % | |
| SR-ATAD5 | 2.84 | % | |
| SR-HSE | 2.45 | % | |
| SR-MMP | 4.08 | % | |
| SR-p53 | 1.02 | % |