| General Information | |
|---|---|
| ZINC ID | ZINC000040939374 |
| Molecular Weight (Da) | 452 |
| SMILES | CC(F)(F)CN1CCOc2c(nn(-c3ccccc3Cl)c2-c2ccc(Cl)cc2)C1=O |
| Molecular Formula | C21Cl2F2N3O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 111.348 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 30 |
| LogP | 4.959 |
| Activity (Ki) in nM | 0.8128 |
| Polar Surface Area (PSA) | 47.36 |
| 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 | 0.923 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.24 |
| Ilogp | 3.67 |
| Xlogp3 | 5.39 |
| Wlogp | 5.8 |
| Mlogp | 4.06 |
| Silicos-it log p | 4.89 |
| Consensus log p | 4.76 |
| Esol log s | -6.2 |
| Esol solubility (mg/ml) | 0.000289 |
| Esol solubility (mol/l) | 0.00000063 |
| Esol class | Poorly sol |
| Ali log s | -6.14 |
| Ali solubility (mg/ml) | 0.000328 |
| Ali solubility (mol/l) | 0.00000072 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.74 |
| Silicos-it solubility (mg/ml) | 0.00000815 |
| Silicos-it solubility (mol/l) | 0.00000001 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.23 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.39 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.836 |
| Logd | 4.093 |
| Logp | 4.643 |
| F (20%) | 0.002 |
| F (30%) | 0.001 |
| Mdck | - |
| Ppb | 97.69% |
| Vdss | 0.82 |
| Fu | 2.46% |
| Cyp1a2-inh | 0.466 |
| Cyp1a2-sub | 0.731 |
| Cyp2c19-inh | 0.94 |
| Cyp2c19-sub | 0.378 |
| Cl | 3.413 |
| T12 | 0.041 |
| H-ht | 0.088 |
| Dili | 0.952 |
| Roa | 0.156 |
| Fdamdd | 0.106 |
| Skinsen | 0.074 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.306 |
| Bcf | 2.262 |
| Igc50 | 4.551 |
| Lc50 | 5.926 |
| Lc50dm | 5.62 |
| Nr-ar | 0.029 |
| Nr-ar-lbd | 0.109 |
| Nr-ahr | 0.721 |
| Nr-aromatase | 0.878 |
| Nr-er | 0.487 |
| Nr-er-lbd | 0.065 |
| Nr-ppar-gamma | 0.049 |
| Sr-are | 0.842 |
| Sr-atad5 | 0.291 |
| Sr-hse | 0.061 |
| Sr-mmp | 0.623 |
| Sr-p53 | 0.869 |
| Vol | 406.946 |
| Dense | 1.108 |
| Flex | 0.167 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.537 |
| Synth | 2.805 |
| Fsp3 | 0.238 |
| Mce-18 | 53.846 |
| Natural product-likeness | -1.21 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |