| General Information | |
|---|---|
| ZINC ID | ZINC000040936405 |
| Molecular Weight (Da) | 484 |
| SMILES | O=C(Cn1nc(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2Cl)n1)N1CCCCC1 |
| Molecular Formula | C21Cl4N4O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 122.16 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 30 |
| LogP | 6.564 |
| Activity (Ki) in nM | 123.027 |
| Polar Surface Area (PSA) | 51.02 |
| 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 | 0.92434424 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.29 |
| Ilogp | 4.02 |
| Xlogp3 | 6.55 |
| Wlogp | 5.86 |
| Mlogp | 4 |
| Silicos-it log p | 5.79 |
| Consensus log p | 5.24 |
| Esol log s | -7.06 |
| Esol solubility (mg/ml) | 0.0000424 |
| Esol solubility (mol/l) | 8.75E-08 |
| Esol class | Poorly sol |
| Ali log s | -7.42 |
| Ali solubility (mg/ml) | 0.0000184 |
| Ali solubility (mol/l) | 3.81E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.45 |
| Silicos-it solubility (mg/ml) | 0.00000171 |
| Silicos-it solubility (mol/l) | 3.52E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.6 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 2 |
| 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 | 3.27 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.876 |
| Logd | 3.966 |
| Logp | 6.002 |
| F (20%) | 0.002 |
| F (30%) | 0.005 |
| Mdck | - |
| Ppb | 100.08% |
| Vdss | 0.902 |
| Fu | 1.78% |
| Cyp1a2-inh | 0.552 |
| Cyp1a2-sub | 0.395 |
| Cyp2c19-inh | 0.898 |
| Cyp2c19-sub | 0.083 |
| Cl | 9.808 |
| T12 | 0.004 |
| H-ht | 0.292 |
| Dili | 0.971 |
| Roa | 0.203 |
| Fdamdd | 0.172 |
| Skinsen | 0.067 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.011 |
| Bcf | 3.969 |
| Igc50 | 5.012 |
| Lc50 | 6.8 |
| Lc50dm | 5.444 |
| Nr-ar | 0.01 |
| Nr-ar-lbd | 0.029 |
| Nr-ahr | 0.704 |
| Nr-aromatase | 0.813 |
| Nr-er | 0.39 |
| Nr-er-lbd | 0.015 |
| Nr-ppar-gamma | 0.152 |
| Sr-are | 0.9 |
| Sr-atad5 | 0.16 |
| Sr-hse | 0.011 |
| Sr-mmp | 0.648 |
| Sr-p53 | 0.84 |
| Vol | 427.44 |
| Dense | 1.128 |
| 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 | 0.441 |
| Synth | 2.471 |
| Fsp3 | 0.286 |
| Mce-18 | 54.519 |
| Natural product-likeness | -1.162 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |