| General Information | |
|---|---|
| ZINC ID | ZINC000072123257 |
| Molecular Weight (Da) | 433 |
| SMILES | CCOC(=O)/C(=C/c1cn(CCN2CCOCC2)c2ccccc12)C(=O)c1ccccc1 |
| Molecular Formula | C26N2O4 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 123.426 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 32 |
| LogP | 3.965 |
| Activity (Ki) in nM | 1584.893 |
| Polar Surface Area (PSA) | 60.77 |
| 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 | 0.94400024 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.31 |
| Ilogp | 3.67 |
| Xlogp3 | 3.8 |
| Wlogp | 3.31 |
| Mlogp | 2.07 |
| Silicos-it log p | 4.29 |
| Consensus log p | 3.43 |
| Esol log s | -4.67 |
| Esol solubility (mg/ml) | 9.28E-03 |
| Esol solubility (mol/l) | 2.15E-05 |
| Esol class | Moderately |
| Ali log s | -4.77 |
| Ali solubility (mg/ml) | 7.33E-03 |
| Ali solubility (mol/l) | 1.70E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -6.38 |
| Silicos-it solubility (mg/ml) | 1.79E-04 |
| Silicos-it solubility (mol/l) | 4.15E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.24 |
| 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 | 3 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 3.62 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.894 |
| Logd | 3.808 |
| Logp | 3.861 |
| F (20%) | 0.061 |
| F (30%) | 0.194 |
| Mdck | 3.47E-05 |
| Ppb | 0.9609 |
| Vdss | 1.795 |
| Fu | 0.0216 |
| Cyp1a2-inh | 0.477 |
| Cyp1a2-sub | 0.778 |
| Cyp2c19-inh | 0.924 |
| Cyp2c19-sub | 0.088 |
| Cl | 10.398 |
| T12 | 0.026 |
| H-ht | 0.218 |
| Dili | 0.979 |
| Roa | 0.054 |
| Fdamdd | 0.24 |
| Skinsen | 0.062 |
| Ec | 0.003 |
| Ei | 0.017 |
| Respiratory | 0.119 |
| Bcf | 0.624 |
| Igc50 | 3.67 |
| Lc50 | 4.7 |
| Lc50dm | 5.09 |
| Nr-ar | 0.002 |
| Nr-ar-lbd | 0.6 |
| Nr-ahr | 0.818 |
| Nr-aromatase | 0.094 |
| Nr-er | 0.234 |
| Nr-er-lbd | 0.022 |
| Nr-ppar-gamma | 0.008 |
| Sr-are | 0.919 |
| Sr-atad5 | 0.813 |
| Sr-hse | 0.375 |
| Sr-mmp | 0.044 |
| Sr-p53 | 0.95 |
| Vol | 454.816 |
| Dense | 0.95 |
| Flex | 25 |
| Nstereo | 0.36 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 2 |
| Toxicophores | 3 |
| Qed | 3 |
| Synth | 0.178 |
| Fsp3 | 2.466 |
| Mce-18 | 0.308 |
| Natural product-likeness | 46.941 |
| Alarm nmr | -1.151 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 2 |
| Gsk | Rejected |
| Goldentriangle | Rejected |