Basic Information
| SMILES COPY | Cc1ncc([N+](=O)[O-])n1CCO |
| Molecular Weight | 171.156 |
| nBond | 12 |
| nRing | 1 |
| Rotatable Bonds | 3 |
| Heteroatoms | 6 |
| Hydrogen Bond Acceptors | 5 |
| Hydrogen Bond Donors | 1 |
| Fraction CSP3 | 0.5 |
| LogP | 0.092 |
| QED | 0.516 |
| SA Score | 2.649 |
Regression
Basic Properties
| LogS | -1.34 | log mol/L | |
| LogD | -0.72 | log mol/L | |
| LogP | -0.45 | log mol/L | |
| LogVP | -5.24 | log mmHg | |
| Melting Point | 112.05 | ℃ | |
| Boiling Point | 286.78 | ℃ | |
| Hydration Free Energy | -10.47 | kcal/mol |
Adsorption
| Bioavailability | 98.90 | % | |
| Caco-2 Permeability | -4.83 | log cm/s |
Distribution
| PPB | 12.00 | % | |
| VD | 0.41 | L/kg |
Metabolism
| CYP450 1A2 Inhibition | 4.35 | -log mol/L | |
| CYP450 2C19 Inhibition | 4.67 | -log mol/L | |
| CYP450 2C8 Inhibition | 4.82 | -log mol/L | |
| CYP450 2C9 Inhibition | 4.93 | -log mol/L | |
| CYP450 2D6 Inhibition | 4.70 | -log mol/L | |
| CYP450 3A4 Inhibition | 6.54 | -log mol/L | |
| P-gp Inhibition | 4.50 | -log mol/L | |
| PXR Activation | 5.08 | -log mol/L |
Excretion
| Clearance | 37.84 | uL·min-1·(106 cells)-1 | |
| Half Life | 7.00 | h |
Toxicity
| BZR Inhibition | 6.06 | -log mol/L | |
| COX-2 Inhibition | 6.36 | -log mol/L | |
| ER Inhibition | 7.03 | -log mol/L | |
| ER Affinity | 20.75 | ||
| hERG Inhibition | 5.54 | -log mol/L | |
| LC50DM | 2.97 | -log mol/L | |
| LC50FM | 2.85 | -log mol/L | |
| LD50Rat | 1.91 | -log mol/kg | |
| LogBCF | 1.19 | ||
| LogHD50 | 2.68 | log mg/L | |
| IGC50 | 2.80 | -log mol/L | |
| DDD | 486.42 | g | |
| Women Oral TDLo | 27.52 | mg/kg | |
| Man Oral TDLo | 41.52 | mg/kg | |
| Mammal Intraperitoneal LD50 | 133.29 | mg/kg | |
| Mammal Oral LD50 | 915.34 | mg/kg | |
| Mammal Subcutaneous LD50 | 169.82 | mg/kg | |
| Mouse Intramuscular LD50 | 498.00 | mg/kg | |
| Mouse Intraperitoneal LDLo | 104.51 | mg/kg | |
| Mouse Intravenous LD50 | 659.13 | mg/kg | |
| Mouse Intravenous LDLo | 558.27 | mg/kg | |
| Mouse Oral LD50 | 3001.84 | mg/kg | |
| Mouse Oral LDLo | 475.84 | mg/kg | |
| Mouse Parenteral LD50 | 403.27 | mg/kg | |
| Mouse Skin LD50 | 283.86 | mg/kg | |
| Mouse Subcutaneous LD50 | 2809.42 | mg/kg | |
| Mouse Subcutaneous LDLo | 51.88 | mg/kg | |
| Mouse TD50 | 78.60 | mg/kg | |
| Rat Intraperitoneal LD50 | 567.94 | mg/kg | |
| Rat Intramuscular LD50 | 331.12 | mg/kg | |
| Rat Intraperitoneal LD50 | 567.94 | mg/kg | |
| Rat Intraperitoneal LDLo | 137.72 | mg/kg | |
| Rat Intravenous LD50 | 197.14 | mg/kg | |
| Rat Intravenous LDLo | 45.88 | mg/kg | |
| Rat Oral LD50 | 1028.63 | mg/kg | |
| Rat Oral LDLo | 337.66 | mg/kg | |
| Rat Skin LD50 | 639.60 | mg/kg | |
| Rat Subcutaneous LD50 | 1576.62 | mg/kg | |
| Rat Subcutaneous LDLo | 58.06 | mg/kg | |
| Rat TD50 | 79.81 | mg/kg | |
| Fathead Minnow Toxicity | 76.34 | mg/L | |
| Tetrahymena pyriformis Toxicity | -0.42 | -log mol/L | |
| Caenorhabditis elegans Toxicity | 272.37 | μmol/L |
Classification
Adsorption
| Bioavailability | 84.65 | % | |
| Caco-2 Permeability | 20.33 | % | |
| HIA | 99.68 | % | |
| HOB | 78.98 | % | |
| MDCK Permeability | 8.39 | % | |
| PAMPA | 64.91 | % |
Distribution
| BBB Penetration | 96.87 | % |
Metabolism
| CYP450 1A2 Inhibitor | 12.29 | % | |
| CYP450 2C19 Inhibitor | 8.06 | % | |
| CYP450 2C9 Inhibitor | 11.72 | % | |
| CYP450 2C9 Substrate | 100.00 | % | |
| CYP450 2D6 Inhibitor | 7.16 | % | |
| CYP450 2D6 Substrate | 0.00 | % | |
| CYP450 3A4 Inhibitor | 9.89 | % | |
| CYP450 3A4 Substrate | 6.77 | % | |
| P-gp Inhibitor | 4.75 | % | |
| P-gp Substrate | 1.73 | % | |
| BCRP Inhibitor | 3.44 | % | |
| OATP1B1 Inhibitor | 6.72 | % | |
| OATP1B3 Inhibitor | 1.64 | % | |
| OCT2 Inhibitor | 26.75 | % |
Toxicity
| Ames Toxicity | 91.88 | % | |
| Biodegradation | 40.86 | % | |
| Carcinogenicity | 71.76 | % | |
| Genotoxicity | 89.93 | % | |
| ClinTox | 5.16 | % | |
| DILI | 69.75 | % | |
| Hepatotoxicity | 87.32 | % | |
| Eye Corrosion | 30.47 | % | |
| Eye Irritation | 42.58 | % | |
| Respiratory Toxicity | 71.25 | % | |
| Skin Sensitization | 54.06 | % | |
| FDAMDD | 95.64 | % | |
| Fish Toxicity | 61.24 | % | |
| Honey Bee Toxicity | 20.33 | % | |
| hERG Inhibitor | 30.07 | % | |
| NR-AhR | 3.05 | % | |
| NR-AR-LBD | 1.06 | % | |
| NR-AR | 2.44 | % | |
| NR-Aromatase | 1.16 | % | |
| NR-ER | 2.62 | % | |
| NR-PPAR-gamma | 0.33 | % | |
| NR-ER-LBD | 0.36 | % | |
| SR-ARE | 8.85 | % | |
| SR-ATAD5 | 0.47 | % | |
| SR-HSE | 0.81 | % | |
| SR-MMP | 5.62 | % | |
| SR-p53 | 2.63 | % |