| General Information | |
|---|---|
| ZINC ID | ZINC000040413146 |
| Molecular Weight (Da) | 466 |
| SMILES | CCC(F)(F)CN1CCOc2c(nn(-c3ccccc3Cl)c2-c2ccc(Cl)cc2)C1=O |
| Molecular Formula | C22Cl2F2N3O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 115.817 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 31 |
| LogP | 5.612 |
| Activity (Ki) in nM | 0.7079 |
| 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 | 0.97 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.27 |
| Ilogp | 3.76 |
| Xlogp3 | 5.91 |
| Wlogp | 6.19 |
| Mlogp | 4.27 |
| Silicos-it log p | 5.28 |
| Consensus log p | 5.08 |
| Esol log s | -6.53 |
| Esol solubility (mg/ml) | 0.000138 |
| Esol solubility (mol/l) | 0.00000029 |
| Esol class | Poorly sol |
| Ali log s | -6.68 |
| Ali solubility (mg/ml) | 0.0000977 |
| Ali solubility (mol/l) | 0.00000021 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.13 |
| Silicos-it solubility (mg/ml) | 0.00000343 |
| Silicos-it solubility (mol/l) | 7.35E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.95 |
| 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 | 2 |
| Synthetic accessibility | 3.48 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.065 |
| Logd | 4.419 |
| Logp | 5.124 |
| F (20%) | 0.002 |
| F (30%) | 0.001 |
| Mdck | - |
| Ppb | 98.19% |
| Vdss | 0.804 |
| Fu | 2.01% |
| Cyp1a2-inh | 0.432 |
| Cyp1a2-sub | 0.836 |
| Cyp2c19-inh | 0.939 |
| Cyp2c19-sub | 0.421 |
| Cl | 4.185 |
| T12 | 0.027 |
| H-ht | 0.104 |
| Dili | 0.953 |
| Roa | 0.24 |
| Fdamdd | 0.191 |
| Skinsen | 0.079 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.498 |
| Bcf | 2.185 |
| Igc50 | 4.59 |
| Lc50 | 6.094 |
| Lc50dm | 5.861 |
| Nr-ar | 0.038 |
| Nr-ar-lbd | 0.115 |
| Nr-ahr | 0.651 |
| Nr-aromatase | 0.873 |
| Nr-er | 0.469 |
| Nr-er-lbd | 0.063 |
| Nr-ppar-gamma | 0.063 |
| Sr-are | 0.825 |
| Sr-atad5 | 0.144 |
| Sr-hse | 0.105 |
| Sr-mmp | 0.658 |
| Sr-p53 | 0.882 |
| Vol | 424.242 |
| Dense | 1.096 |
| Flex | 0.208 |
| 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 | 0.483 |
| Synth | 2.855 |
| Fsp3 | 0.273 |
| Mce-18 | 53.571 |
| Natural product-likeness | -1.187 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |