Basic Information
| SMILES COPY | Nc1nc2c(ncn2COCCO)c(=O)[nH]1 |
| Molecular Weight | 225.208 |
| nBond | 17 |
| nRing | 2 |
| Rotatable Bonds | 4 |
| Heteroatoms | 8 |
| Hydrogen Bond Acceptors | 7 |
| Hydrogen Bond Donors | 3 |
| Fraction CSP3 | 0.375 |
| LogP | -1.332 |
| QED | 0.554 |
| SA Score | 2.771 |
Regression
Basic Properties
| LogS | -2.69 | log mol/L | |
| LogD | -1.43 | log mol/L | |
| LogP | -1.65 | log mol/L | |
| LogVP | -10.02 | log mmHg | |
| Melting Point | 253.46 | ℃ | |
| Boiling Point | 349.98 | ℃ | |
| Hydration Free Energy | -14.03 | kcal/mol |
Adsorption
| Bioavailability | 31.28 | % | |
| Caco-2 Permeability | -5.47 | log cm/s |
Distribution
| PPB | 18.02 | % | |
| VD | 0.81 | L/kg |
Metabolism
| CYP450 1A2 Inhibition | 4.33 | -log mol/L | |
| CYP450 2C19 Inhibition | 5.10 | -log mol/L | |
| CYP450 2C8 Inhibition | 4.73 | -log mol/L | |
| CYP450 2C9 Inhibition | 7.33 | -log mol/L | |
| CYP450 2D6 Inhibition | 5.16 | -log mol/L | |
| CYP450 3A4 Inhibition | 8.82 | -log mol/L | |
| P-gp Inhibition | 4.08 | -log mol/L | |
| PXR Activation | 5.07 | -log mol/L |
Excretion
| Clearance | 39.02 | uL·min-1·(106 cells)-1 | |
| Half Life | 1.28 | h |
Toxicity
| BZR Inhibition | 6.49 | -log mol/L | |
| COX-2 Inhibition | 6.29 | -log mol/L | |
| ER Inhibition | 7.03 | -log mol/L | |
| ER Affinity | 5.98 | ||
| hERG Inhibition | 9.12 | -log mol/L | |
| LC50DM | 3.25 | -log mol/L | |
| LC50FM | 3.73 | -log mol/L | |
| LD50Rat | 2.96 | -log mol/kg | |
| LogBCF | 0.51 | ||
| LogHD50 | 2.79 | log mg/L | |
| IGC50 | 3.78 | -log mol/L | |
| DDD | 437.33 | g | |
| Women Oral TDLo | 2.12 | mg/kg | |
| Man Oral TDLo | 116.37 | mg/kg | |
| Mammal Intraperitoneal LD50 | 615.99 | mg/kg | |
| Mammal Oral LD50 | 858.50 | mg/kg | |
| Mammal Subcutaneous LD50 | 221.76 | mg/kg | |
| Mouse Intramuscular LD50 | 890.84 | mg/kg | |
| Mouse Intraperitoneal LDLo | 825.77 | mg/kg | |
| Mouse Intravenous LD50 | 206.05 | mg/kg | |
| Mouse Intravenous LDLo | 1813.50 | mg/kg | |
| Mouse Oral LD50 | 4853.82 | mg/kg | |
| Mouse Oral LDLo | 727.43 | mg/kg | |
| Mouse Parenteral LD50 | 340.29 | mg/kg | |
| Mouse Skin LD50 | 895.95 | mg/kg | |
| Mouse Subcutaneous LD50 | 793.15 | mg/kg | |
| Mouse Subcutaneous LDLo | 184.20 | mg/kg | |
| Mouse TD50 | 78.60 | mg/kg | |
| Rat Intraperitoneal LD50 | 2482.10 | mg/kg | |
| Rat Intramuscular LD50 | 2004.23 | mg/kg | |
| Rat Intraperitoneal LD50 | 2482.10 | mg/kg | |
| Rat Intraperitoneal LDLo | 181.21 | mg/kg | |
| Rat Intravenous LD50 | 362.71 | mg/kg | |
| Rat Intravenous LDLo | 84.59 | mg/kg | |
| Rat Oral LD50 | 1313.02 | mg/kg | |
| Rat Oral LDLo | 4587.83 | mg/kg | |
| Rat Skin LD50 | 18274.60 | mg/kg | |
| Rat Subcutaneous LD50 | 1393.64 | mg/kg | |
| Rat Subcutaneous LDLo | 214.92 | mg/kg | |
| Rat TD50 | 18.83 | mg/kg | |
| Fathead Minnow Toxicity | 41.95 | mg/L | |
| Tetrahymena pyriformis Toxicity | 0.01 | -log mol/L | |
| Caenorhabditis elegans Toxicity | 275.04 | μmol/L |
Classification
Adsorption
| Bioavailability | 34.17 | % | |
| Caco-2 Permeability | 38.71 | % | |
| HIA | 85.82 | % | |
| HOB | 50.00 | % | |
| MDCK Permeability | 8.38 | % | |
| PAMPA | 62.00 | % |
Distribution
| BBB Penetration | 99.24 | % |
Metabolism
| CYP450 1A2 Inhibitor | 10.03 | % | |
| CYP450 2C19 Inhibitor | 9.95 | % | |
| CYP450 2C9 Inhibitor | 8.77 | % | |
| CYP450 2C9 Substrate | 19.54 | % | |
| CYP450 2D6 Inhibitor | 10.69 | % | |
| CYP450 2D6 Substrate | 26.86 | % | |
| CYP450 3A4 Inhibitor | 5.55 | % | |
| CYP450 3A4 Substrate | 52.60 | % | |
| P-gp Inhibitor | 5.51 | % | |
| P-gp Substrate | 0.68 | % | |
| BCRP Inhibitor | 7.59 | % | |
| OATP1B1 Inhibitor | 5.62 | % | |
| OATP1B3 Inhibitor | 7.11 | % | |
| OCT2 Inhibitor | 6.70 | % |
Toxicity
| Ames Toxicity | 42.45 | % | |
| Biodegradation | 16.17 | % | |
| Carcinogenicity | 39.47 | % | |
| Genotoxicity | 95.22 | % | |
| ClinTox | 7.21 | % | |
| DILI | 84.84 | % | |
| Hepatotoxicity | 76.30 | % | |
| Eye Corrosion | 2.54 | % | |
| Eye Irritation | 13.01 | % | |
| Respiratory Toxicity | 13.92 | % | |
| Skin Sensitization | 82.73 | % | |
| FDAMDD | 95.64 | % | |
| Fish Toxicity | 70.51 | % | |
| Honey Bee Toxicity | 40.84 | % | |
| hERG Inhibitor | 17.70 | % | |
| NR-AhR | 3.99 | % | |
| NR-AR-LBD | 2.99 | % | |
| NR-AR | 2.11 | % | |
| NR-Aromatase | 2.43 | % | |
| NR-ER | 4.15 | % | |
| NR-PPAR-gamma | 0.54 | % | |
| NR-ER-LBD | 1.50 | % | |
| SR-ARE | 5.62 | % | |
| SR-ATAD5 | 1.35 | % | |
| SR-HSE | 0.72 | % | |
| SR-MMP | 1.65 | % | |
| SR-p53 | 5.69 | % |