| General Information | |
|---|---|
| ZINC ID | ZINC000013472865 |
| Molecular Weight (Da) | 436 |
| SMILES | CCCCCC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1C |
| Molecular Formula | C22Cl3N2O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 117.576 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 28 |
| LogP | 8.216 |
| Activity (Ki) in nM | 25.1189 |
| Polar Surface Area (PSA) | 34.89 |
| 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 | 1.109 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.27 |
| Ilogp | 4.54 |
| Xlogp3 | 7.73 |
| Wlogp | 7.57 |
| Mlogp | 5.28 |
| Silicos-it log p | 7.38 |
| Consensus log p | 6.5 |
| Esol log s | -7.4 |
| Esol solubility (mg/ml) | 0.0000174 |
| Esol solubility (mol/l) | 3.99E-08 |
| Esol class | Poorly sol |
| Ali log s | -8.31 |
| Ali solubility (mg/ml) | 0.00000216 |
| Ali solubility (mol/l) | 4.95E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.52 |
| Silicos-it solubility (mg/ml) | 0.00000013 |
| Silicos-it solubility (mol/l) | 3.00E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.47 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| 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 | 2 |
| Synthetic accessibility | 3.26 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.389 |
| Logd | 5.343 |
| Logp | 7.11 |
| F (20%) | 0.001 |
| F (30%) | 0.003 |
| Mdck | - |
| Ppb | 99.09% |
| Vdss | 0.935 |
| Fu | 1.91% |
| Cyp1a2-inh | 0.355 |
| Cyp1a2-sub | 0.478 |
| Cyp2c19-inh | 0.863 |
| Cyp2c19-sub | 0.118 |
| Cl | 5.014 |
| T12 | 0.033 |
| H-ht | 0.095 |
| Dili | 0.956 |
| Roa | 0.395 |
| Fdamdd | 0.417 |
| Skinsen | 0.042 |
| Ec | 0.003 |
| Ei | 0.274 |
| Respiratory | 0.042 |
| Bcf | 3.548 |
| Igc50 | 5.529 |
| Lc50 | 7.005 |
| Lc50dm | 6.427 |
| Nr-ar | 0.045 |
| Nr-ar-lbd | 0.009 |
| Nr-ahr | 0.777 |
| Nr-aromatase | 0.789 |
| Nr-er | 0.875 |
| Nr-er-lbd | 0.546 |
| Nr-ppar-gamma | 0.028 |
| Sr-are | 0.893 |
| Sr-atad5 | 0.693 |
| Sr-hse | 0.208 |
| Sr-mmp | 0.902 |
| Sr-p53 | 0.831 |
| Vol | 416.088 |
| Dense | 1.043 |
| Flex | 0.389 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.283 |
| Synth | 2.289 |
| Fsp3 | 0.273 |
| Mce-18 | 19 |
| Natural product-likeness | -1.011 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |