| General Information | |
|---|---|
| ZINC ID | ZINC000040936404 |
| Molecular Weight (Da) | 473 |
| SMILES | CCCCOC(=O)Cn1nc(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2Cl)n1 |
| Molecular Formula | C20Cl4N3O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 117.045 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 29 |
| LogP | 7.417 |
| Activity (Ki) in nM | 1174.9 |
| Polar Surface Area (PSA) | 57.01 |
| 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 | 0.95114958 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.25 |
| Ilogp | 3.94 |
| Xlogp3 | 7.35 |
| Wlogp | 6.57 |
| Mlogp | 4.2 |
| Silicos-it log p | 6.48 |
| Consensus log p | 5.71 |
| Esol log s | -7.31 |
| Esol solubility (mg/ml) | 0.0000232 |
| Esol solubility (mol/l) | 0.00000004 |
| Esol class | Poorly sol |
| Ali log s | -8.38 |
| Ali solubility (mg/ml) | 0.00000199 |
| Ali solubility (mol/l) | 4.21E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.08 |
| Silicos-it solubility (mg/ml) | 0.00000039 |
| Silicos-it solubility (mol/l) | 8.28E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.97 |
| 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 | 3 |
| Synthetic accessibility | 3.47 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.248 |
| Logd | 3.956 |
| Logp | 6.355 |
| F (20%) | 0.002 |
| F (30%) | 0.002 |
| Mdck | - |
| Ppb | 100.47% |
| Vdss | 1.074 |
| Fu | 1.67% |
| Cyp1a2-inh | 0.915 |
| Cyp1a2-sub | 0.195 |
| Cyp2c19-inh | 0.933 |
| Cyp2c19-sub | 0.067 |
| Cl | 10.795 |
| T12 | 0.006 |
| H-ht | 0.092 |
| Dili | 0.984 |
| Roa | 0.776 |
| Fdamdd | 0.208 |
| Skinsen | 0.041 |
| Ec | 0.003 |
| Ei | 0.026 |
| Respiratory | 0.015 |
| Bcf | 4.054 |
| Igc50 | 5.282 |
| Lc50 | 7.077 |
| Lc50dm | 5.793 |
| Nr-ar | 0.01 |
| Nr-ar-lbd | 0.087 |
| Nr-ahr | 0.52 |
| Nr-aromatase | 0.79 |
| Nr-er | 0.353 |
| Nr-er-lbd | 0.062 |
| Nr-ppar-gamma | 0.051 |
| Sr-are | 0.882 |
| Sr-atad5 | 0.273 |
| Sr-hse | 0.016 |
| Sr-mmp | 0.652 |
| Sr-p53 | 0.852 |
| Vol | 416.494 |
| Dense | 1.131 |
| Flex | 0.444 |
| 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 | 0.288 |
| Synth | 2.502 |
| Fsp3 | 0.25 |
| Mce-18 | 19 |
| Natural product-likeness | -0.882 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |