| General Information | |
|---|---|
| ZINC ID | ZINC000066259768 |
| Molecular Weight (Da) | 405 |
| SMILES | CCC(C)(C)NC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-n2cccc2)c1C |
| Molecular Formula | C20Cl2N4O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 108.421 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 27 |
| LogP | 5.191 |
| Activity (Ki) in nM | 5.754 |
| Polar Surface Area (PSA) | 51.85 |
| 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 | 0.776 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.3 |
| Ilogp | 4.27 |
| Xlogp3 | 5.37 |
| Wlogp | 5.2 |
| Mlogp | 4.08 |
| Silicos-it log p | 4.09 |
| Consensus log p | 4.6 |
| Esol log s | -5.78 |
| Esol solubility (mg/ml) | 0.000675 |
| Esol solubility (mol/l) | 0.00000166 |
| Esol class | Moderately |
| Ali log s | -6.21 |
| Ali solubility (mg/ml) | 0.000248 |
| Ali solubility (mol/l) | 0.00000061 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.98 |
| Silicos-it solubility (mg/ml) | 0.0000423 |
| Silicos-it solubility (mol/l) | 0.0000001 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.96 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.14 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.825 |
| Logd | 4.517 |
| Logp | 5.02 |
| F (20%) | 0.001 |
| F (30%) | 0.001 |
| Mdck | 1.86E-05 |
| Ppb | 0.9865 |
| Vdss | 1.28 |
| Fu | 0.0176 |
| Cyp1a2-inh | 0.576 |
| Cyp1a2-sub | 0.932 |
| Cyp2c19-inh | 0.953 |
| Cyp2c19-sub | 0.816 |
| Cl | 1.615 |
| T12 | 0.198 |
| H-ht | 0.278 |
| Dili | 0.978 |
| Roa | 0.097 |
| Fdamdd | 0.864 |
| Skinsen | 0.116 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.045 |
| Bcf | 2.003 |
| Igc50 | 3.596 |
| Lc50 | 4.69 |
| Lc50dm | 4.406 |
| Nr-ar | 0.004 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.938 |
| Nr-aromatase | 0.956 |
| Nr-er | 0.664 |
| Nr-er-lbd | 0.055 |
| Nr-ppar-gamma | 0.048 |
| Sr-are | 0.778 |
| Sr-atad5 | 0.018 |
| Sr-hse | 0.478 |
| Sr-mmp | 0.847 |
| Sr-p53 | 0.896 |
| Vol | 390.915 |
| Dense | 1.034 |
| Flex | 0.353 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 2 |
| Qed | 0.635 |
| Synth | 2.699 |
| Fsp3 | 0.3 |
| Mce-18 | 21 |
| Natural product-likeness | -1.917 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |