| General Information | |
|---|---|
| ZINC ID | ZINC000035075486 |
| Molecular Weight (Da) | 503 |
| SMILES | Cc1ccc2c(c1)Cc1c(C(=O)Nc3ccc(Cl)cc3Cl)nn(-c3ccc(Cl)cc3Cl)c1-2 |
| Molecular Formula | C24Cl4N3O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 130.482 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 32 |
| LogP | 8.034 |
| Activity (Ki) in nM | 2630.27 |
| Polar Surface Area (PSA) | 46.92 |
| 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 | 1.221 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 23 |
| Fraction csp3 | 0.08 |
| Ilogp | 4.3 |
| Xlogp3 | 7.6 |
| Wlogp | 7.43 |
| Mlogp | 6.02 |
| Silicos-it log p | 7.13 |
| Consensus log p | 6.5 |
| Esol log s | -8.02 |
| Esol solubility (mg/ml) | 0.00000485 |
| Esol solubility (mol/l) | 9.64E-09 |
| Esol class | Poorly sol |
| Ali log s | -8.42 |
| Ali solubility (mg/ml) | 0.0000019 |
| Ali solubility (mol/l) | 3.78E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -10.9 |
| Silicos-it solubility (mg/ml) | 6.29E-09 |
| Silicos-it solubility (mol/l) | 1.25E-11 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.97 |
| Lipinski number of violations | 2 |
| Ghose number of violations | 3 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.17 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.42 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -8.148 |
| Logd | 4.342 |
| Logp | 6.913 |
| F (20%) | 0.001 |
| F (30%) | 0.007 |
| Mdck | - |
| Ppb | 100.88% |
| Vdss | 1.283 |
| Fu | 1.59% |
| Cyp1a2-inh | 0.147 |
| Cyp1a2-sub | 0.743 |
| Cyp2c19-inh | 0.853 |
| Cyp2c19-sub | 0.261 |
| Cl | 3.865 |
| T12 | 0.041 |
| H-ht | 0.631 |
| Dili | 0.978 |
| Roa | 0.491 |
| Fdamdd | 0.905 |
| Skinsen | 0.042 |
| Ec | 0.003 |
| Ei | 0.026 |
| Respiratory | 0.311 |
| Bcf | 3.712 |
| Igc50 | 5.42 |
| Lc50 | 7.162 |
| Lc50dm | 6.2 |
| Nr-ar | 0.037 |
| Nr-ar-lbd | 0.154 |
| Nr-ahr | 0.943 |
| Nr-aromatase | 0.876 |
| Nr-er | 0.797 |
| Nr-er-lbd | 0.525 |
| Nr-ppar-gamma | 0.943 |
| Sr-are | 0.96 |
| Sr-atad5 | 0.507 |
| Sr-hse | 0.737 |
| Sr-mmp | 0.979 |
| Sr-p53 | 0.977 |
| Vol | 451.865 |
| Dense | 1.109 |
| Flex | 0.148 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.276 |
| Synth | 2.426 |
| Fsp3 | 0.083 |
| Mce-18 | 60.231 |
| Natural product-likeness | -1.526 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |