| General Information | |
|---|---|
| ZINC ID | ZINC000042887371 |
| Molecular Weight (Da) | 536 |
| SMILES | CCCCCCCC(=O)NCNC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1C |
| Molecular Formula | C26Cl3N4O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 142.056 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 11 |
| Heavy Atoms | 35 |
| LogP | 7.771 |
| Activity (Ki) in nM | 1174.9 |
| Polar Surface Area (PSA) | 76.02 |
| 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 | 0.93122381 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.35 |
| Ilogp | 4.07 |
| Xlogp3 | 7.82 |
| Wlogp | 6.97 |
| Mlogp | 5 |
| Silicos-it log p | 7.01 |
| Consensus log p | 6.17 |
| Esol log s | -7.59 |
| Esol solubility (mg/ml) | 0.0000138 |
| Esol solubility (mol/l) | 2.57E-08 |
| Esol class | Poorly sol |
| Ali log s | -9.26 |
| Ali solubility (mg/ml) | 0.00000029 |
| Ali solubility (mol/l) | 5.46E-10 |
| Ali class | Poorly sol |
| Silicos-it logsw | -10.68 |
| Silicos-it solubility (mg/ml) | 1.12E-08 |
| Silicos-it solubility (mol/l) | 2.09E-11 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.02 |
| Lipinski number of violations | 2 |
| Ghose number of violations | 3 |
| Veber number of violations | 1 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.17 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 1 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 3.81 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.555 |
| Logd | 4.636 |
| Logp | 6.647 |
| F (20%) | 0.001 |
| F (30%) | 0.003 |
| Mdck | - |
| Ppb | 99.58% |
| Vdss | 1.854 |
| Fu | 1.96% |
| Cyp1a2-inh | 0.185 |
| Cyp1a2-sub | 0.646 |
| Cyp2c19-inh | 0.875 |
| Cyp2c19-sub | 0.539 |
| Cl | 8.013 |
| T12 | 0.056 |
| H-ht | 0.433 |
| Dili | 0.845 |
| Roa | 0.14 |
| Fdamdd | 0.398 |
| Skinsen | 0.515 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.073 |
| Bcf | 2.061 |
| Igc50 | 5.313 |
| Lc50 | 5.944 |
| Lc50dm | 5.692 |
| Nr-ar | 0.003 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.819 |
| Nr-aromatase | 0.48 |
| Nr-er | 0.338 |
| Nr-er-lbd | 0.004 |
| Nr-ppar-gamma | 0.013 |
| Sr-are | 0.835 |
| Sr-atad5 | 0.06 |
| Sr-hse | 0.019 |
| Sr-mmp | 0.676 |
| Sr-p53 | 0.704 |
| Vol | 513.419 |
| Dense | 1.04 |
| Flex | 0.684 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 1 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.206 |
| Synth | 2.525 |
| Fsp3 | 0.346 |
| Mce-18 | 20 |
| Natural product-likeness | -0.958 |
| Alarm nmr | 0 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |