| General Information | |
|---|---|
| ZINC ID | ZINC000071319254 |
| Molecular Weight (Da) | 390 |
| SMILES | O=C(c1cccc(Cl)c1Cl)c1nc(CN2CCOCC2)c2ccccn12 |
| Molecular Formula | C19Cl2N3O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 99.715 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 26 |
| LogP | 3.906 |
| Activity (Ki) in nM | 5.012 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | - |
| Plasma protein binding | 0.85636019 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.26 |
| Ilogp | 3.07 |
| Xlogp3 | 4.28 |
| Wlogp | 3.17 |
| Mlogp | 2.11 |
| Silicos-it log p | 3.87 |
| Consensus log p | 3.3 |
| Esol log s | -5.12 |
| Esol solubility (mg/ml) | 0.00297 |
| Esol solubility (mol/l) | 0.0000076 |
| Esol class | Moderately |
| Ali log s | -4.98 |
| Ali solubility (mg/ml) | 0.00412 |
| Ali solubility (mol/l) | 0.0000106 |
| Ali class | Moderately |
| Silicos-it logsw | -6.3 |
| Silicos-it solubility (mg/ml) | 0.000194 |
| Silicos-it solubility (mol/l) | 0.00000049 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.64 |
| 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 | 2 |
| Synthetic accessibility | 2.78 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.01 |
| Logd | 3.613 |
| Logp | 3.702 |
| F (20%) | 0.009 |
| F (30%) | 0.036 |
| Mdck | 2.91E-05 |
| Ppb | 0.9676 |
| Vdss | 1.872 |
| Fu | 0.0293 |
| Cyp1a2-inh | 0.916 |
| Cyp1a2-sub | 0.678 |
| Cyp2c19-inh | 0.929 |
| Cyp2c19-sub | 0.154 |
| Cl | 11.522 |
| T12 | 0.155 |
| H-ht | 0.556 |
| Dili | 0.764 |
| Roa | 0.08 |
| Fdamdd | 0.849 |
| Skinsen | 0.073 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.143 |
| Bcf | 1.904 |
| Igc50 | 4.292 |
| Lc50 | 5.406 |
| Lc50dm | 4.962 |
| Nr-ar | 0.009 |
| Nr-ar-lbd | 0.047 |
| Nr-ahr | 0.58 |
| Nr-aromatase | 0.477 |
| Nr-er | 0.317 |
| Nr-er-lbd | 0.02 |
| Nr-ppar-gamma | 0.002 |
| Sr-are | 0.888 |
| Sr-atad5 | 0.021 |
| Sr-hse | 0.004 |
| Sr-mmp | 0.056 |
| Sr-p53 | 0.341 |
| Vol | 362.856 |
| Dense | 1.072 |
| Flex | 0.174 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 3 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 2 |
| Qed | 0.638 |
| Synth | 2.541 |
| Fsp3 | 0.263 |
| Mce-18 | 49 |
| Natural product-likeness | -1.696 |
| Alarm nmr | 0 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Accepted |
| Goldentriangle | Accepted |