| General Information | |
|---|---|
| ZINC ID | ZINC000040937462 |
| Molecular Weight (Da) | 481 |
| SMILES | CCCCOC(=O)NC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1C |
| Molecular Formula | C22Cl3N3O3 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 122.387 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 31 |
| LogP | 7.405 |
| Activity (Ki) in nM | 100 |
| Polar Surface Area (PSA) | 73.22 |
| 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 | 1.11444652 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.23 |
| Ilogp | 4.27 |
| Xlogp3 | 6.85 |
| Wlogp | 6.47 |
| Mlogp | 4.6 |
| Silicos-it log p | 5.7 |
| Consensus log p | 5.58 |
| Esol log s | -6.95 |
| Esol solubility (mg/ml) | 0.0000542 |
| Esol solubility (mol/l) | 0.00000011 |
| Esol class | Poorly sol |
| Ali log s | -8.2 |
| Ali solubility (mg/ml) | 0.00000305 |
| Ali solubility (mol/l) | 6.35E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.81 |
| Silicos-it solubility (mg/ml) | 0.00000073 |
| Silicos-it solubility (mol/l) | 1.53E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.37 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 2 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 3.4 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.997 |
| Logd | 4.88 |
| Logp | 6.068 |
| F (20%) | 0.001 |
| F (30%) | 0.002 |
| Mdck | - |
| Ppb | 99.26% |
| Vdss | 0.933 |
| Fu | 1.95% |
| Cyp1a2-inh | 0.231 |
| Cyp1a2-sub | 0.23 |
| Cyp2c19-inh | 0.818 |
| Cyp2c19-sub | 0.201 |
| Cl | 4.51 |
| T12 | 0.061 |
| H-ht | 0.266 |
| Dili | 0.97 |
| Roa | 0.634 |
| Fdamdd | 0.286 |
| Skinsen | 0.08 |
| Ec | 0.003 |
| Ei | 0.013 |
| Respiratory | 0.024 |
| Bcf | 2.725 |
| Igc50 | 5.198 |
| Lc50 | 6.363 |
| Lc50dm | 6.311 |
| Nr-ar | 0.028 |
| Nr-ar-lbd | 0.026 |
| Nr-ahr | 0.929 |
| Nr-aromatase | 0.851 |
| Nr-er | 0.808 |
| Nr-er-lbd | 0.256 |
| Nr-ppar-gamma | 0.887 |
| Sr-are | 0.927 |
| Sr-atad5 | 0.669 |
| Sr-hse | 0.51 |
| Sr-mmp | 0.945 |
| Sr-p53 | 0.973 |
| Vol | 442.028 |
| Dense | 1.084 |
| Flex | 0.474 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.41 |
| Synth | 2.397 |
| Fsp3 | 0.227 |
| Mce-18 | 20 |
| Natural product-likeness | -1.237 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |