Basic Information
| SMILES COPY | CC(C)C(N)C(=O)OCCOCn1cnc2c(=O)[nH]c(N)nc21 |
| Molecular Weight | 324.341 |
| nBond | 24 |
| nRing | 2 |
| Rotatable Bonds | 7 |
| Heteroatoms | 10 |
| Hydrogen Bond Acceptors | 9 |
| Hydrogen Bond Donors | 3 |
| Fraction CSP3 | 0.538 |
| LogP | -0.798 |
| QED | 0.442 |
| SA Score | 3.261 |
Regression
Basic Properties
| LogS | -3.45 | log mol/L | |
| LogD | -2.45 | log mol/L | |
| LogP | -0.44 | log mol/L | |
| LogVP | -9.88 | log mmHg | |
| Melting Point | 175.42 | ℃ | |
| Boiling Point | 274.91 | ℃ | |
| Hydration Free Energy | -7.94 | kcal/mol |
Adsorption
| Bioavailability | 39.18 | % | |
| Caco-2 Permeability | -5.64 | log cm/s |
Distribution
| PPB | 73.41 | % | |
| VD | 1.72 | L/kg |
Metabolism
| CYP450 1A2 Inhibition | 4.76 | -log mol/L | |
| CYP450 2C19 Inhibition | 5.73 | -log mol/L | |
| CYP450 2C8 Inhibition | 4.71 | -log mol/L | |
| CYP450 2C9 Inhibition | 5.11 | -log mol/L | |
| CYP450 2D6 Inhibition | 5.08 | -log mol/L | |
| CYP450 3A4 Inhibition | 4.92 | -log mol/L | |
| P-gp Inhibition | 5.06 | -log mol/L | |
| PXR Activation | 5.09 | -log mol/L |
Excretion
| Clearance | 39.53 | uL·min-1·(106 cells)-1 | |
| Half Life | 3.50 | h |
Toxicity
| BZR Inhibition | 6.65 | -log mol/L | |
| COX-2 Inhibition | 6.33 | -log mol/L | |
| ER Inhibition | 7.03 | -log mol/L | |
| ER Affinity | 5.06 | ||
| hERG Inhibition | 5.43 | -log mol/L | |
| LC50DM | 4.11 | -log mol/L | |
| LC50FM | 4.04 | -log mol/L | |
| LD50Rat | 1.81 | -log mol/kg | |
| LogBCF | 0.35 | ||
| LogHD50 | 3.39 | log mg/L | |
| IGC50 | 3.68 | -log mol/L | |
| DDD | 421.10 | g | |
| Women Oral TDLo | 14.13 | mg/kg | |
| Man Oral TDLo | 14.98 | mg/kg | |
| Mammal Intraperitoneal LD50 | 581.23 | mg/kg | |
| Mammal Oral LD50 | 1013.06 | mg/kg | |
| Mammal Subcutaneous LD50 | 269.29 | mg/kg | |
| Mouse Intramuscular LD50 | 199.11 | mg/kg | |
| Mouse Intraperitoneal LDLo | 82.90 | mg/kg | |
| Mouse Intravenous LD50 | 63.54 | mg/kg | |
| Mouse Intravenous LDLo | 6737.57 | mg/kg | |
| Mouse Oral LD50 | 3752.25 | mg/kg | |
| Mouse Oral LDLo | 717.23 | mg/kg | |
| Mouse Parenteral LD50 | 271.55 | mg/kg | |
| Mouse Skin LD50 | 493.51 | mg/kg | |
| Mouse Subcutaneous LD50 | 949.86 | mg/kg | |
| Mouse Subcutaneous LDLo | 196.80 | mg/kg | |
| Mouse TD50 | 78.60 | mg/kg | |
| Rat Intraperitoneal LD50 | 279.79 | mg/kg | |
| Rat Intramuscular LD50 | 3302.86 | mg/kg | |
| Rat Intraperitoneal LD50 | 279.79 | mg/kg | |
| Rat Intraperitoneal LDLo | 260.98 | mg/kg | |
| Rat Intravenous LD50 | 513.87 | mg/kg | |
| Rat Intravenous LDLo | 60.82 | mg/kg | |
| Rat Oral LD50 | 3224.54 | mg/kg | |
| Rat Oral LDLo | 1573.29 | mg/kg | |
| Rat Skin LD50 | 5896.51 | mg/kg | |
| Rat Subcutaneous LD50 | 1471.38 | mg/kg | |
| Rat Subcutaneous LDLo | 229.66 | mg/kg | |
| Rat TD50 | 28.84 | mg/kg | |
| Fathead Minnow Toxicity | 51.49 | mg/L | |
| Tetrahymena pyriformis Toxicity | 0.78 | -log mol/L | |
| Caenorhabditis elegans Toxicity | 227.10 | μmol/L |
Classification
Adsorption
| Bioavailability | 40.65 | % | |
| Caco-2 Permeability | 10.00 | % | |
| HIA | 85.82 | % | |
| HOB | 44.60 | % | |
| MDCK Permeability | 8.38 | % | |
| PAMPA | 61.89 | % |
Distribution
| BBB Penetration | 95.81 | % |
Metabolism
| CYP450 1A2 Inhibitor | 23.17 | % | |
| CYP450 2C19 Inhibitor | 16.76 | % | |
| CYP450 2C9 Inhibitor | 13.05 | % | |
| CYP450 2C9 Substrate | 19.54 | % | |
| CYP450 2D6 Inhibitor | 30.36 | % | |
| CYP450 2D6 Substrate | 26.87 | % | |
| CYP450 3A4 Inhibitor | 19.10 | % | |
| CYP450 3A4 Substrate | 47.12 | % | |
| P-gp Inhibitor | 6.75 | % | |
| P-gp Substrate | 4.96 | % | |
| BCRP Inhibitor | 1.95 | % | |
| OATP1B1 Inhibitor | 6.93 | % | |
| OATP1B3 Inhibitor | 8.78 | % | |
| OCT2 Inhibitor | 20.93 | % |
Toxicity
| Ames Toxicity | 33.31 | % | |
| Biodegradation | 10.53 | % | |
| Carcinogenicity | 34.18 | % | |
| Genotoxicity | 75.65 | % | |
| ClinTox | 28.41 | % | |
| DILI | 75.62 | % | |
| Hepatotoxicity | 71.73 | % | |
| Eye Corrosion | 1.58 | % | |
| Eye Irritation | 5.47 | % | |
| Respiratory Toxicity | 17.72 | % | |
| Skin Sensitization | 72.70 | % | |
| FDAMDD | 69.56 | % | |
| Fish Toxicity | 82.58 | % | |
| Honey Bee Toxicity | 14.16 | % | |
| hERG Inhibitor | 12.07 | % | |
| NR-AhR | 7.64 | % | |
| NR-AR-LBD | 3.37 | % | |
| NR-AR | 1.35 | % | |
| NR-Aromatase | 1.27 | % | |
| NR-ER | 6.88 | % | |
| NR-PPAR-gamma | 3.52 | % | |
| NR-ER-LBD | 3.19 | % | |
| SR-ARE | 7.23 | % | |
| SR-ATAD5 | 3.76 | % | |
| SR-HSE | 5.03 | % | |
| SR-MMP | 14.11 | % | |
| SR-p53 | 1.08 | % |