| General Information | |
|---|---|
| ZINC ID | ZINC000072112500 |
| Molecular Weight (Da) | 589 |
| SMILES | COCc1c(C(=O)NC(C)(C)c2noc(C(F)(F)F)n2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1 |
| Molecular Formula | C24Cl3F3N5O3 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 136.919 |
| HBA | 6 |
| HBD | 1 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 38 |
| LogP | 6.262 |
| Activity (Ki) in nM | 3.9811 |
| Polar Surface Area (PSA) | 95.07 |
| 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 | 0.933 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 22 |
| Fraction csp3 | 0.25 |
| Ilogp | 4.87 |
| Xlogp3 | 5.96 |
| Wlogp | 7.6 |
| Mlogp | 4.28 |
| Silicos-it log p | 6.25 |
| Consensus log p | 5.79 |
| Esol log s | -7.08 |
| Esol solubility (mg/ml) | 0.000049 |
| Esol solubility (mol/l) | 8.32E-08 |
| Esol class | Poorly sol |
| Ali log s | -7.73 |
| Ali solubility (mg/ml) | 0.0000109 |
| Ali solubility (mol/l) | 1.85E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -10.23 |
| Silicos-it solubility (mg/ml) | 3.44E-08 |
| Silicos-it solubility (mol/l) | 5.85E-11 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.66 |
| 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 | 3 |
| Synthetic accessibility | 3.81 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.825 |
| Logd | 4.312 |
| Logp | 5.269 |
| F (20%) | 0.001 |
| F (30%) | 0.002 |
| Mdck | - |
| Ppb | 100.21% |
| Vdss | 2.354 |
| Fu | 0.77% |
| Cyp1a2-inh | 0.258 |
| Cyp1a2-sub | 0.957 |
| Cyp2c19-inh | 0.894 |
| Cyp2c19-sub | 0.068 |
| Cl | 2.17 |
| T12 | 0.037 |
| H-ht | 0.978 |
| Dili | 0.989 |
| Roa | 0.589 |
| Fdamdd | 0.884 |
| Skinsen | 0.069 |
| Ec | 0.003 |
| Ei | 0.005 |
| Respiratory | 0.932 |
| Bcf | 1.665 |
| Igc50 | 4.636 |
| Lc50 | 6.687 |
| Lc50dm | 6.078 |
| Nr-ar | 0.003 |
| Nr-ar-lbd | 0.044 |
| Nr-ahr | 0.901 |
| Nr-aromatase | 0.955 |
| Nr-er | 0.798 |
| Nr-er-lbd | 0.022 |
| Nr-ppar-gamma | 0.659 |
| Sr-are | 0.896 |
| Sr-atad5 | 0.039 |
| Sr-hse | 0.456 |
| Sr-mmp | 0.835 |
| Sr-p53 | 0.964 |
| Vol | 505.624 |
| Dense | 1.161 |
| Flex | 0.391 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 3 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.258 |
| Synth | 3.022 |
| Fsp3 | 0.25 |
| Mce-18 | 30 |
| Natural product-likeness | -1.481 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |