| General Information | |
|---|---|
| ZINC ID | ZINC000084707017 |
| Molecular Weight (Da) | 446 |
| SMILES | COCC(=O)N[C@H]1CCCOc2c1nn(-c1ccccc1Cl)c2-c1ccc(Cl)cc1 |
| Molecular Formula | C22Cl2N3O3 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 116.942 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 30 |
| LogP | 4.52 |
| Activity (Ki) in nM | 1.4125 |
| Polar Surface Area (PSA) | 65.38 |
| 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 | 0.951 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.27 |
| Ilogp | 3.54 |
| Xlogp3 | 4.33 |
| Wlogp | 4.5 |
| Mlogp | 2.98 |
| Silicos-it log p | 4.35 |
| Consensus log p | 3.94 |
| Esol log s | -5.36 |
| Esol solubility (mg/ml) | 0.00196 |
| Esol solubility (mol/l) | 0.00000438 |
| Esol class | Moderately |
| Ali log s | -5.42 |
| Ali solubility (mg/ml) | 0.00171 |
| Ali solubility (mol/l) | 0.00000382 |
| Ali class | Moderately |
| Silicos-it logsw | -7.71 |
| Silicos-it solubility (mg/ml) | 0.00000876 |
| Silicos-it solubility (mol/l) | 1.96E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.95 |
| 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 | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 4.01 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.219 |
| Logd | 3.892 |
| Logp | 4.504 |
| F (20%) | 0.001 |
| F (30%) | 0.003 |
| Mdck | - |
| Ppb | 96.16% |
| Vdss | 0.68 |
| Fu | 2.95% |
| Cyp1a2-inh | 0.718 |
| Cyp1a2-sub | 0.737 |
| Cyp2c19-inh | 0.931 |
| Cyp2c19-sub | 0.285 |
| Cl | 2.305 |
| T12 | 0.129 |
| H-ht | 0.239 |
| Dili | 0.965 |
| Roa | 0.413 |
| Fdamdd | 0.553 |
| Skinsen | 0.063 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.025 |
| Bcf | 1.712 |
| Igc50 | 4.485 |
| Lc50 | 6.056 |
| Lc50dm | 5.301 |
| Nr-ar | 0.011 |
| Nr-ar-lbd | 0.101 |
| Nr-ahr | 0.85 |
| Nr-aromatase | 0.927 |
| Nr-er | 0.598 |
| Nr-er-lbd | 0.529 |
| Nr-ppar-gamma | 0.716 |
| Sr-are | 0.862 |
| Sr-atad5 | 0.576 |
| Sr-hse | 0.293 |
| Sr-mmp | 0.824 |
| Sr-p53 | 0.938 |
| Vol | 420.897 |
| Dense | 1.058 |
| Flex | 0.25 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.61 |
| Synth | 2.991 |
| Fsp3 | 0.273 |
| Mce-18 | 72.286 |
| Natural product-likeness | -1.211 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |