| General Information | |
|---|---|
| ZINC ID | ZINC000019632718 |
| Molecular Weight (Da) | 418 |
| SMILES | COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)[C@H]1c1cccc([N+](=O)[O-])c1 |
| Molecular Formula | C21N2O7 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 112.373 |
| HBA | 5 |
| HBD | 1 |
| Rotatable Bonds | 10 |
| Heavy Atoms | 30 |
| LogP | 2.362 |
| Activity (Ki) in nM | 1380.38 |
| Polar Surface Area (PSA) | 117 |
| Pharmacokinetic Properties (AdmetSAR) | |
|---|---|
| Human intestinal absorption | + |
| Caco-2 | + |
| Blood brain barrier | - |
| P-glycoprotein inhibitior | + |
| P-glycoprotein substrate | + |
| Cyp3a4 substrate | + |
| Cyp2c9 substrate | - |
| Cyp2d6 substrate | - |
| Cyp3a4 inhibition | + |
| Cyp2c9 inhibition | + |
| Cyp2c19 inhibition | + |
| Cyp2d6 inhibition | - |
| Cyp1a2 inhibition | + |
| Acute oral toxicity | + |
| Carcinogenicity (binary) | - |
| Ames mutagenesis | - |
| Human ether-a-go-go-related gene inhibition | - |
| Biodegradation | - |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 0.88168031 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.43 |
| Ilogp | 3.24 |
| Xlogp3 | 3.05 |
| Wlogp | 2.59 |
| Mlogp | 0.97 |
| Silicos-it log p | 1.51 |
| Consensus log p | 2.27 |
| Esol log s | -3.84 |
| Esol solubility (mg/ml) | 0.06 |
| Esol solubility (mol/l) | 0.000143 |
| Esol class | Soluble |
| Ali log s | -5.23 |
| Ali solubility (mg/ml) | 0.00247 |
| Ali solubility (mol/l) | 0.0000059 |
| Ali class | Moderately |
| Silicos-it logsw | -4.75 |
| Silicos-it solubility (mg/ml) | 0.00751 |
| Silicos-it solubility (mol/l) | 0.0000179 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.69 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 3 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 4.39 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.291 |
| Logd | 3.108 |
| Logp | 2.86 |
| F (20%) | 0.984 |
| F (30%) | 0.978 |
| Mdck | - |
| Ppb | 80.63% |
| Vdss | 0.977 |
| Fu | 18.74% |
| Cyp1a2-inh | 0.206 |
| Cyp1a2-sub | 0.235 |
| Cyp2c19-inh | 0.84 |
| Cyp2c19-sub | 0.765 |
| Cl | 12.638 |
| T12 | 0.232 |
| H-ht | 0.923 |
| Dili | 0.931 |
| Roa | 0.075 |
| Fdamdd | 0.652 |
| Skinsen | 0.9 |
| Ec | 0.013 |
| Ei | 0.016 |
| Respiratory | 0.954 |
| Bcf | 0.559 |
| Igc50 | 3.677 |
| Lc50 | 4.791 |
| Lc50dm | 4.695 |
| Nr-ar | 0.057 |
| Nr-ar-lbd | 0.343 |
| Nr-ahr | 0.381 |
| Nr-aromatase | 0.772 |
| Nr-er | 0.22 |
| Nr-er-lbd | 0.785 |
| Nr-ppar-gamma | 0.243 |
| Sr-are | 0.714 |
| Sr-atad5 | 0.043 |
| Sr-hse | 0.593 |
| Sr-mmp | 0.917 |
| Sr-p53 | 0.841 |
| Vol | 417.093 |
| Dense | 1.003 |
| Flex | 0.667 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 6 |
| Surechembl | 0 |
| Nonbiodegradable | 3 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | - |
| Toxicophores | 3 |
| Qed | 0.275 |
| Synth | 3.283 |
| Fsp3 | 0.476 |
| Mce-18 | 53.194 |
| Natural product-likeness | -1.32 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |