Basic Information
| SMILES COPY | CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1 |
| Molecular Weight | 274.795 |
| nBond | 20 |
| nRing | 2 |
| Rotatable Bonds | 5 |
| Heteroatoms | 3 |
| Hydrogen Bond Acceptors | 2 |
| Hydrogen Bond Donors | 0 |
| Fraction CSP3 | 0.312 |
| LogP | 3.819 |
| QED | 0.824 |
| SA Score | 2.471 |
Regression
Basic Properties
| LogS | -4.04 | log mol/L | |
| LogD | 2.42 | log mol/L | |
| LogP | 3.54 | log mol/L | |
| LogVP | -5.42 | log mmHg | |
| Melting Point | 73.19 | ℃ | |
| Boiling Point | 333.81 | ℃ | |
| Hydration Free Energy | -7.72 | kcal/mol |
Adsorption
| Bioavailability | 81.49 | % | |
| Caco-2 Permeability | -4.38 | log cm/s |
Distribution
| PPB | 77.67 | % | |
| VD | 3.40 | L/kg |
Metabolism
| CYP450 1A2 Inhibition | 4.97 | -log mol/L | |
| CYP450 2C19 Inhibition | 6.02 | -log mol/L | |
| CYP450 2C8 Inhibition | 4.84 | -log mol/L | |
| CYP450 2C9 Inhibition | 5.36 | -log mol/L | |
| CYP450 2D6 Inhibition | 7.32 | -log mol/L | |
| CYP450 3A4 Inhibition | 8.79 | -log mol/L | |
| P-gp Inhibition | 4.81 | -log mol/L | |
| PXR Activation | 5.01 | -log mol/L |
Excretion
| Clearance | 74.39 | uL·min-1·(106 cells)-1 | |
| Half Life | 17.41 | h |
Toxicity
| BZR Inhibition | 6.10 | -log mol/L | |
| COX-2 Inhibition | 5.90 | -log mol/L | |
| ER Inhibition | 7.01 | -log mol/L | |
| ER Affinity | 2.46 | ||
| hERG Inhibition | 4.88 | -log mol/L | |
| LC50DM | 5.04 | -log mol/L | |
| LC50FM | 5.30 | -log mol/L | |
| LD50Rat | 3.22 | -log mol/kg | |
| LogBCF | 2.41 | ||
| LogHD50 | 1.80 | log mg/L | |
| IGC50 | 3.95 | -log mol/L | |
| DDD | 106.93 | g | |
| Women Oral TDLo | 31.80 | mg/kg | |
| Man Oral TDLo | 5.76 | mg/kg | |
| Mammal Intraperitoneal LD50 | 182.19 | mg/kg | |
| Mammal Oral LD50 | 233.64 | mg/kg | |
| Mammal Subcutaneous LD50 | 69.16 | mg/kg | |
| Mouse Intramuscular LD50 | 215.23 | mg/kg | |
| Mouse Intraperitoneal LDLo | 73.62 | mg/kg | |
| Mouse Intravenous LD50 | 29.32 | mg/kg | |
| Mouse Intravenous LDLo | 4.55 | mg/kg | |
| Mouse Oral LD50 | 174.52 | mg/kg | |
| Mouse Oral LDLo | 853.41 | mg/kg | |
| Mouse Parenteral LD50 | 137.35 | mg/kg | |
| Mouse Skin LD50 | 4054.40 | mg/kg | |
| Mouse Subcutaneous LD50 | 133.16 | mg/kg | |
| Mouse Subcutaneous LDLo | 1257.32 | mg/kg | |
| Mouse TD50 | 78.60 | mg/kg | |
| Rat Intraperitoneal LD50 | 173.99 | mg/kg | |
| Rat Intramuscular LD50 | 90.20 | mg/kg | |
| Rat Intraperitoneal LD50 | 173.99 | mg/kg | |
| Rat Intraperitoneal LDLo | 221.12 | mg/kg | |
| Rat Intravenous LD50 | 16.82 | mg/kg | |
| Rat Intravenous LDLo | 33.56 | mg/kg | |
| Rat Oral LD50 | 792.36 | mg/kg | |
| Rat Oral LDLo | 1815.90 | mg/kg | |
| Rat Skin LD50 | 1732.71 | mg/kg | |
| Rat Subcutaneous LD50 | 175.18 | mg/kg | |
| Rat Subcutaneous LDLo | 159.92 | mg/kg | |
| Rat TD50 | 3.13 | mg/kg | |
| Fathead Minnow Toxicity | 22.58 | mg/L | |
| Tetrahymena pyriformis Toxicity | 1.20 | -log mol/L | |
| Caenorhabditis elegans Toxicity | 96.44 | μmol/L |
Classification
Adsorption
| Bioavailability | 84.65 | % | |
| Caco-2 Permeability | 77.30 | % | |
| HIA | 88.77 | % | |
| HOB | 62.86 | % | |
| MDCK Permeability | 7.40 | % | |
| PAMPA | 92.47 | % |
Distribution
| BBB Penetration | 49.37 | % |
Metabolism
| CYP450 1A2 Inhibitor | 34.02 | % | |
| CYP450 2C19 Inhibitor | 35.12 | % | |
| CYP450 2C9 Inhibitor | 14.38 | % | |
| CYP450 2C9 Substrate | 0.00 | % | |
| CYP450 2D6 Inhibitor | 45.04 | % | |
| CYP450 2D6 Substrate | 43.99 | % | |
| CYP450 3A4 Inhibitor | 12.96 | % | |
| CYP450 3A4 Substrate | 92.67 | % | |
| P-gp Inhibitor | 1.41 | % | |
| P-gp Substrate | 44.32 | % | |
| BCRP Inhibitor | 1.53 | % | |
| OATP1B1 Inhibitor | 10.25 | % | |
| OATP1B3 Inhibitor | 6.85 | % | |
| OCT2 Inhibitor | 96.82 | % |
Toxicity
| Ames Toxicity | 3.88 | % | |
| Biodegradation | 1.94 | % | |
| Carcinogenicity | 29.94 | % | |
| Genotoxicity | 18.71 | % | |
| ClinTox | 12.36 | % | |
| DILI | 12.55 | % | |
| Hepatotoxicity | 66.89 | % | |
| Eye Corrosion | 1.01 | % | |
| Eye Irritation | 10.12 | % | |
| Respiratory Toxicity | 79.20 | % | |
| Skin Sensitization | 88.29 | % | |
| FDAMDD | 3.71 | % | |
| Fish Toxicity | 86.90 | % | |
| Honey Bee Toxicity | 31.39 | % | |
| hERG Inhibitor | 93.70 | % | |
| NR-AhR | 14.84 | % | |
| NR-AR-LBD | 2.11 | % | |
| NR-AR | 0.86 | % | |
| NR-Aromatase | 13.33 | % | |
| NR-ER | 14.17 | % | |
| NR-PPAR-gamma | 4.70 | % | |
| NR-ER-LBD | 3.21 | % | |
| SR-ARE | 3.84 | % | |
| SR-ATAD5 | 1.55 | % | |
| SR-HSE | 1.84 | % | |
| SR-MMP | 8.13 | % | |
| SR-p53 | 3.88 | % |