Basic Information
| SMILES COPY | Cc1cn(C2CC(N=[N+]=[N-])C(CO)O2)c(=O)[nH]c1=O |
| Molecular Weight | 267.245 |
| nBond | 20 |
| nRing | 2 |
| Rotatable Bonds | 3 |
| Heteroatoms | 9 |
| Hydrogen Bond Acceptors | 6 |
| Hydrogen Bond Donors | 2 |
| Fraction CSP3 | 0.6 |
| LogP | -0.196 |
| QED | 0.445 |
| SA Score | 3.849 |
Regression
Basic Properties
| LogS | -3.14 | log mol/L | |
| LogD | -1.21 | log mol/L | |
| LogP | 0.11 | log mol/L | |
| LogVP | -9.66 | log mmHg | |
| Melting Point | 203.51 | ℃ | |
| Boiling Point | 323.45 | ℃ | |
| Hydration Free Energy | -9.29 | kcal/mol |
Adsorption
| Bioavailability | 41.10 | % | |
| Caco-2 Permeability | -5.26 | log cm/s |
Distribution
| PPB | 69.70 | % | |
| VD | 0.52 | L/kg |
Metabolism
| CYP450 1A2 Inhibition | 5.07 | -log mol/L | |
| CYP450 2C19 Inhibition | 4.46 | -log mol/L | |
| CYP450 2C8 Inhibition | 4.79 | -log mol/L | |
| CYP450 2C9 Inhibition | 4.64 | -log mol/L | |
| CYP450 2D6 Inhibition | 5.20 | -log mol/L | |
| CYP450 3A4 Inhibition | 8.14 | -log mol/L | |
| P-gp Inhibition | 4.75 | -log mol/L | |
| PXR Activation | 5.10 | -log mol/L |
Excretion
| Clearance | 39.19 | uL·min-1·(106 cells)-1 | |
| Half Life | 2.60 | h |
Toxicity
| BZR Inhibition | 6.72 | -log mol/L | |
| COX-2 Inhibition | 6.34 | -log mol/L | |
| ER Inhibition | 7.03 | -log mol/L | |
| ER Affinity | 5.02 | ||
| hERG Inhibition | 7.40 | -log mol/L | |
| LC50DM | 4.47 | -log mol/L | |
| LC50FM | 4.39 | -log mol/L | |
| LD50Rat | 1.94 | -log mol/kg | |
| LogBCF | 0.77 | ||
| LogHD50 | 3.43 | log mg/L | |
| IGC50 | 3.93 | -log mol/L | |
| DDD | 392.17 | g | |
| Women Oral TDLo | 2.71 | mg/kg | |
| Man Oral TDLo | 8.18 | mg/kg | |
| Mammal Intraperitoneal LD50 | 607.99 | mg/kg | |
| Mammal Oral LD50 | 859.44 | mg/kg | |
| Mammal Subcutaneous LD50 | 239.18 | mg/kg | |
| Mouse Intramuscular LD50 | 868.66 | mg/kg | |
| Mouse Intraperitoneal LDLo | 65.36 | mg/kg | |
| Mouse Intravenous LD50 | 88.82 | mg/kg | |
| Mouse Intravenous LDLo | 23949.33 | mg/kg | |
| Mouse Oral LD50 | 2288.01 | mg/kg | |
| Mouse Oral LDLo | 675.10 | mg/kg | |
| Mouse Parenteral LD50 | 188.23 | mg/kg | |
| Mouse Skin LD50 | 280.13 | mg/kg | |
| Mouse Subcutaneous LD50 | 2713.87 | mg/kg | |
| Mouse Subcutaneous LDLo | 136.96 | mg/kg | |
| Mouse TD50 | 78.60 | mg/kg | |
| Rat Intraperitoneal LD50 | 860.70 | mg/kg | |
| Rat Intramuscular LD50 | 1332.90 | mg/kg | |
| Rat Intraperitoneal LD50 | 860.70 | mg/kg | |
| Rat Intraperitoneal LDLo | 215.04 | mg/kg | |
| Rat Intravenous LD50 | 96.61 | mg/kg | |
| Rat Intravenous LDLo | 46.10 | mg/kg | |
| Rat Oral LD50 | 3711.20 | mg/kg | |
| Rat Oral LDLo | 738.70 | mg/kg | |
| Rat Skin LD50 | 503.80 | mg/kg | |
| Rat Subcutaneous LD50 | 782.00 | mg/kg | |
| Rat Subcutaneous LDLo | 189.90 | mg/kg | |
| Rat TD50 | 34.72 | mg/kg | |
| Fathead Minnow Toxicity | 27.86 | mg/L | |
| Tetrahymena pyriformis Toxicity | 1.16 | -log mol/L | |
| Caenorhabditis elegans Toxicity | 251.37 | μmol/L |
Classification
Adsorption
| Bioavailability | 84.19 | % | |
| Caco-2 Permeability | 14.64 | % | |
| HIA | 85.82 | % | |
| HOB | 75.08 | % | |
| MDCK Permeability | 8.38 | % | |
| PAMPA | 82.11 | % |
Distribution
| BBB Penetration | 3.75 | % |
Metabolism
| CYP450 1A2 Inhibitor | 4.38 | % | |
| CYP450 2C19 Inhibitor | 13.55 | % | |
| CYP450 2C9 Inhibitor | 9.01 | % | |
| CYP450 2C9 Substrate | 55.32 | % | |
| CYP450 2D6 Inhibitor | 2.79 | % | |
| CYP450 2D6 Substrate | 26.85 | % | |
| CYP450 3A4 Inhibitor | 8.47 | % | |
| CYP450 3A4 Substrate | 34.61 | % | |
| P-gp Inhibitor | 4.71 | % | |
| P-gp Substrate | 0.39 | % | |
| BCRP Inhibitor | 7.12 | % | |
| OATP1B1 Inhibitor | 4.98 | % | |
| OATP1B3 Inhibitor | 10.13 | % | |
| OCT2 Inhibitor | 26.83 | % |
Toxicity
| Ames Toxicity | 89.10 | % | |
| Biodegradation | 5.66 | % | |
| Carcinogenicity | 39.09 | % | |
| Genotoxicity | 91.85 | % | |
| ClinTox | 8.03 | % | |
| DILI | 83.77 | % | |
| Hepatotoxicity | 70.53 | % | |
| Eye Corrosion | 4.00 | % | |
| Eye Irritation | 11.37 | % | |
| Respiratory Toxicity | 20.14 | % | |
| Skin Sensitization | 84.67 | % | |
| FDAMDD | 84.00 | % | |
| Fish Toxicity | 88.38 | % | |
| Honey Bee Toxicity | 26.89 | % | |
| hERG Inhibitor | 34.78 | % | |
| NR-AhR | 5.28 | % | |
| NR-AR-LBD | 4.69 | % | |
| NR-AR | 1.01 | % | |
| NR-Aromatase | 0.64 | % | |
| NR-ER | 6.67 | % | |
| NR-PPAR-gamma | 1.81 | % | |
| NR-ER-LBD | 1.00 | % | |
| SR-ARE | 8.13 | % | |
| SR-ATAD5 | 1.34 | % | |
| SR-HSE | 2.03 | % | |
| SR-MMP | 16.14 | % | |
| SR-p53 | 3.38 | % |