| General Information | |
|---|---|
| ZINC ID | ZINC000072112262 |
| Molecular Weight (Da) | 573 |
| SMILES | CCc1c(C(=O)NC(C)(C)c2noc(C(F)(F)F)n2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Cl)cc1 |
| Molecular Formula | C24Cl3F3N5O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 132.481 |
| HBA | 5 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 37 |
| LogP | 7.118 |
| Activity (Ki) in nM | 3.02 |
| Polar Surface Area (PSA) | 85.84 |
| 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 | 0.881 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 22 |
| Fraction csp3 | 0.25 |
| Ilogp | 4.77 |
| Xlogp3 | 6.92 |
| Wlogp | 8.17 |
| Mlogp | 4.93 |
| Silicos-it log p | 6.7 |
| Consensus log p | 6.3 |
| Esol log s | -7.66 |
| Esol solubility (mg/ml) | 0.0000124 |
| Esol solubility (mol/l) | 2.17E-08 |
| Esol class | Poorly sol |
| Ali log s | -8.53 |
| Ali solubility (mg/ml) | 0.00000167 |
| Ali solubility (mol/l) | 2.92E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -10.51 |
| Silicos-it solubility (mg/ml) | 1.75E-08 |
| Silicos-it solubility (mol/l) | 3.06E-11 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.88 |
| 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 | 3.79 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.679 |
| Logd | 4.671 |
| Logp | 5.696 |
| F (20%) | 0.001 |
| F (30%) | 0.001 |
| Mdck | - |
| Ppb | 100.63% |
| Vdss | 2.423 |
| Fu | 0.54% |
| Cyp1a2-inh | 0.384 |
| Cyp1a2-sub | 0.872 |
| Cyp2c19-inh | 0.836 |
| Cyp2c19-sub | 0.063 |
| Cl | 1.354 |
| T12 | 0.036 |
| H-ht | 0.969 |
| Dili | 0.981 |
| Roa | 0.21 |
| Fdamdd | 0.942 |
| Skinsen | 0.03 |
| Ec | 0.003 |
| Ei | 0.006 |
| Respiratory | 0.87 |
| Bcf | 1.813 |
| Igc50 | 4.778 |
| Lc50 | 6.434 |
| Lc50dm | 6.325 |
| Nr-ar | 0.008 |
| Nr-ar-lbd | 0.019 |
| Nr-ahr | 0.871 |
| Nr-aromatase | 0.851 |
| Nr-er | 0.639 |
| Nr-er-lbd | 0.012 |
| Nr-ppar-gamma | 0.431 |
| Sr-are | 0.884 |
| Sr-atad5 | 0.068 |
| Sr-hse | 0.217 |
| Sr-mmp | 0.828 |
| Sr-p53 | 0.925 |
| Vol | 496.833 |
| Dense | 1.149 |
| Flex | 0.348 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 2 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.266 |
| Synth | 3.003 |
| Fsp3 | 0.25 |
| Mce-18 | 30 |
| Natural product-likeness | -1.553 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |