| General Information | |
|---|---|
| ZINC ID | ZINC000028342175 |
| Molecular Weight (Da) | 484 |
| SMILES | O=C(NC1CCCCC1)c1nc(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2Cl)o1 |
| Molecular Formula | C22Cl4N2O2 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 118.548 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 30 |
| LogP | 7.569 |
| Activity (Ki) in nM | 70.7946 |
| Polar Surface Area (PSA) | 55.13 |
| 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 | 1.056 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.27 |
| Ilogp | 4.4 |
| Xlogp3 | 7.59 |
| Wlogp | 7.68 |
| Mlogp | 4.9 |
| Silicos-it log p | 7.21 |
| Consensus log p | 6.36 |
| Esol log s | -7.71 |
| Esol solubility (mg/ml) | 0.00000937 |
| Esol solubility (mol/l) | 1.94E-08 |
| Esol class | Poorly sol |
| Ali log s | -8.59 |
| Ali solubility (mg/ml) | 0.00000126 |
| Ali solubility (mol/l) | 2.60E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -10.01 |
| Silicos-it solubility (mg/ml) | 0.00000004 |
| Silicos-it solubility (mol/l) | 9.71E-11 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.86 |
| 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 | 2 |
| Synthetic accessibility | 3.66 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.479 |
| Logd | 4.645 |
| Logp | 7.033 |
| F (20%) | 0.001 |
| F (30%) | 0.502 |
| Mdck | - |
| Ppb | 101.70% |
| Vdss | 2.976 |
| Fu | 1.02% |
| Cyp1a2-inh | 0.682 |
| Cyp1a2-sub | 0.169 |
| Cyp2c19-inh | 0.797 |
| Cyp2c19-sub | 0.059 |
| Cl | 3.892 |
| T12 | 0.009 |
| H-ht | 0.893 |
| Dili | 0.975 |
| Roa | 0.289 |
| Fdamdd | 0.318 |
| Skinsen | 0.053 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.218 |
| Bcf | 3.072 |
| Igc50 | 5.28 |
| Lc50 | 6.514 |
| Lc50dm | 5.808 |
| Nr-ar | 0.009 |
| Nr-ar-lbd | 0.271 |
| Nr-ahr | 0.951 |
| Nr-aromatase | 0.941 |
| Nr-er | 0.658 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.858 |
| Sr-are | 0.948 |
| Sr-atad5 | 0.906 |
| Sr-hse | 0.645 |
| Sr-mmp | 0.9 |
| Sr-p53 | 0.957 |
| Vol | 431.532 |
| Dense | 1.117 |
| Flex | 0.208 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.413 |
| Synth | 2.5 |
| Fsp3 | 0.273 |
| Mce-18 | 55.857 |
| Natural product-likeness | -0.757 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |