| General Information | |
|---|---|
| ZINC ID | ZINC000299836482 |
| Molecular Weight (Da) | 416 |
| SMILES | CC(C)(CN1CCOCC1)NC(=O)c1nn(-c2ccc(F)cc2F)c2c1C[C@H]1C[C@@H]21 |
| Molecular Formula | C22F2N4O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 109.863 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 30 |
| LogP | 2.993 |
| Activity (Ki) in nM | 0.398 |
| Polar Surface Area (PSA) | 59.39 |
| 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 | 0.5776329 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.55 |
| Ilogp | 4.04 |
| Xlogp3 | 2.5 |
| Wlogp | 3.11 |
| Mlogp | 3 |
| Silicos-it log p | 3.46 |
| Consensus log p | 3.22 |
| Esol log s | -3.87 |
| Esol solubility (mg/ml) | 5.59E-02 |
| Esol solubility (mol/l) | 1.34E-04 |
| Esol class | Soluble |
| Ali log s | -3.39 |
| Ali solubility (mg/ml) | 1.69E-01 |
| Ali solubility (mol/l) | 4.05E-04 |
| Ali class | Soluble |
| Silicos-it logsw | -5.45 |
| Silicos-it solubility (mg/ml) | 1.48E-03 |
| Silicos-it solubility (mol/l) | 3.56E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.07 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 1 |
| Synthetic accessibility | 4.26 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.048 |
| Logd | 3.091 |
| Logp | 3.295 |
| F (20%) | 0.011 |
| F (30%) | 0.003 |
| Mdck | 2.65E-05 |
| Ppb | 0.8575 |
| Vdss | 1.92 |
| Fu | 0.1219 |
| Cyp1a2-inh | 0.05 |
| Cyp1a2-sub | 0.222 |
| Cyp2c19-inh | 0.346 |
| Cyp2c19-sub | 0.892 |
| Cl | 8.073 |
| T12 | 0.075 |
| H-ht | 0.897 |
| Dili | 0.899 |
| Roa | 0.766 |
| Fdamdd | 0.867 |
| Skinsen | 0.231 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.874 |
| Bcf | 1 |
| Igc50 | 2.04 |
| Lc50 | 4.096 |
| Lc50dm | 5.714 |
| Nr-ar | 0.005 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.622 |
| Nr-aromatase | 0.465 |
| Nr-er | 0.281 |
| Nr-er-lbd | 0.007 |
| Nr-ppar-gamma | 0.045 |
| Sr-are | 0.728 |
| Sr-atad5 | 0.008 |
| Sr-hse | 0.015 |
| Sr-mmp | 0.29 |
| Sr-p53 | 0.61 |
| Vol | 404.17 |
| Dense | 1.03 |
| Flex | 24 |
| Nstereo | 0.25 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 3 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 2 |
| Synth | 0.814 |
| Fsp3 | 3.588 |
| Mce-18 | 0.545 |
| Natural product-likeness | 100.647 |
| Alarm nmr | -1.438 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |