| General Information | |
|---|---|
| ZINC ID | ZINC000072113246 |
| Molecular Weight (Da) | 573 |
| SMILES | Cc1c(C(=O)NC(C)(C)c2cn3cc(Cl)ccc3n2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1 |
| Molecular Formula | C27Cl4N5O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 146.92 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 37 |
| LogP | 7.845 |
| Activity (Ki) in nM | 87.0964 |
| Polar Surface Area (PSA) | 64.74 |
| 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 | 0.949 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 26 |
| Fraction csp3 | 0.15 |
| Ilogp | 4.87 |
| Xlogp3 | 8 |
| Wlogp | 7.67 |
| Mlogp | 5.23 |
| Silicos-it log p | 6.47 |
| Consensus log p | 6.45 |
| Esol log s | -8.56 |
| Esol solubility (mg/ml) | 0.00000158 |
| Esol solubility (mol/l) | 2.76E-09 |
| Esol class | Poorly sol |
| Ali log s | -9.2 |
| Ali solubility (mg/ml) | 0.00000036 |
| Ali solubility (mol/l) | 6.29E-10 |
| Ali class | Poorly sol |
| Silicos-it logsw | -11.06 |
| Silicos-it solubility (mg/ml) | 5.03E-09 |
| Silicos-it solubility (mol/l) | 8.77E-12 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.12 |
| 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 | 3.65 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.413 |
| Logd | 5.091 |
| Logp | 6.8 |
| F (20%) | 0.001 |
| F (30%) | 0.001 |
| Mdck | - |
| Ppb | 100.07% |
| Vdss | 1.677 |
| Fu | 1.72% |
| Cyp1a2-inh | 0.319 |
| Cyp1a2-sub | 0.638 |
| Cyp2c19-inh | 0.888 |
| Cyp2c19-sub | 0.107 |
| Cl | 2.654 |
| T12 | 0.046 |
| H-ht | 0.34 |
| Dili | 0.974 |
| Roa | 0.071 |
| Fdamdd | 0.943 |
| Skinsen | 0.044 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.122 |
| Bcf | 3.485 |
| Igc50 | 5.032 |
| Lc50 | 6.514 |
| Lc50dm | 6.181 |
| Nr-ar | 0.002 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.92 |
| Nr-aromatase | 0.958 |
| Nr-er | 0.84 |
| Nr-er-lbd | 0.079 |
| Nr-ppar-gamma | 0.015 |
| Sr-are | 0.923 |
| Sr-atad5 | 0.122 |
| Sr-hse | 0.358 |
| Sr-mmp | 0.947 |
| Sr-p53 | 0.94 |
| Vol | 523.11 |
| Dense | 1.092 |
| Flex | 0.214 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.234 |
| Synth | 2.882 |
| Fsp3 | 0.148 |
| Mce-18 | 32 |
| Natural product-likeness | -1.502 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |