| General Information | |
|---|---|
| ZINC ID | ZINC000028866849 |
| Molecular Weight (Da) | 454 |
| SMILES | O=C(NN1CCOCC1)C1=NN(c2ccc(Cl)cc2Cl)[C@H](c2ccc(Cl)cc2)C1 |
| Molecular Formula | C20Cl3N4O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 115.262 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 29 |
| LogP | 4.501 |
| Activity (Ki) in nM | 151.356 |
| Polar Surface Area (PSA) | 57.17 |
| 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 | 0.81043481 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.3 |
| Ilogp | 2.97 |
| Xlogp3 | 4.49 |
| Wlogp | 2.85 |
| Mlogp | 3.69 |
| Silicos-it log p | 4.04 |
| Consensus log p | 3.61 |
| Esol log s | -5.46 |
| Esol solubility (mg/ml) | 0.00158 |
| Esol solubility (mol/l) | 0.00000348 |
| Esol class | Moderately |
| Ali log s | -5.41 |
| Ali solubility (mg/ml) | 0.00176 |
| Ali solubility (mol/l) | 0.00000388 |
| Ali class | Moderately |
| Silicos-it logsw | -6.79 |
| Silicos-it solubility (mg/ml) | 0.0000738 |
| Silicos-it solubility (mol/l) | 0.00000016 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.88 |
| 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 | 3.99 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.879 |
| Logd | 4.184 |
| Logp | 4.58 |
| F (20%) | 0.002 |
| F (30%) | 0.003 |
| Mdck | - |
| Ppb | 95.90% |
| Vdss | 0.822 |
| Fu | 4.14% |
| Cyp1a2-inh | 0.402 |
| Cyp1a2-sub | 0.571 |
| Cyp2c19-inh | 0.87 |
| Cyp2c19-sub | 0.717 |
| Cl | 8.634 |
| T12 | 0.067 |
| H-ht | 0.335 |
| Dili | 0.937 |
| Roa | 0.193 |
| Fdamdd | 0.416 |
| Skinsen | 0.083 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.394 |
| Bcf | 2.232 |
| Igc50 | 4.601 |
| Lc50 | 5.861 |
| Lc50dm | 5.077 |
| Nr-ar | 0.018 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.904 |
| Nr-aromatase | 0.938 |
| Nr-er | 0.899 |
| Nr-er-lbd | 0.175 |
| Nr-ppar-gamma | 0.004 |
| Sr-are | 0.919 |
| Sr-atad5 | 0.385 |
| Sr-hse | 0.012 |
| Sr-mmp | 0.883 |
| Sr-p53 | 0.879 |
| Vol | 406.359 |
| Dense | 1.112 |
| Flex | 0.217 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.563 |
| Synth | 3.198 |
| Fsp3 | 0.25 |
| Mce-18 | 73.04 |
| Natural product-likeness | -1.118 |
| Alarm nmr | 0 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |