| General Information | |
|---|---|
| ZINC ID | ZINC000040955741 |
| Molecular Weight (Da) | 422 |
| SMILES | O=C(N[C@H]1CCOc2ccccc21)n1c(=O)n(CCN2CCOCC2)c2ccccc21 |
| Molecular Formula | C23N4O4 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 112.978 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 31 |
| LogP | 3.821 |
| Activity (Ki) in nM | 2089.3 |
| Polar Surface Area (PSA) | 77.73 |
| 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 | 0.911 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.39 |
| Ilogp | 4.03 |
| Xlogp3 | 1.83 |
| Wlogp | 1.51 |
| Mlogp | 2.36 |
| Silicos-it log p | 1.63 |
| Consensus log p | 2.27 |
| Esol log s | -3.57 |
| Esol solubility (mg/ml) | 0.113 |
| Esol solubility (mol/l) | 0.000266 |
| Esol class | Soluble |
| Ali log s | -3.08 |
| Ali solubility (mg/ml) | 0.349 |
| Ali solubility (mol/l) | 0.000827 |
| Ali class | Soluble |
| Silicos-it logsw | -4.92 |
| Silicos-it solubility (mg/ml) | 0.00506 |
| Silicos-it solubility (mol/l) | 0.000012 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.58 |
| 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 | 3.97 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.265 |
| Logd | 2.928 |
| Logp | 2.83 |
| F (20%) | 0.094 |
| F (30%) | 0.244 |
| Mdck | - |
| Ppb | 87.19% |
| Vdss | 0.925 |
| Fu | 12.51% |
| Cyp1a2-inh | 0.063 |
| Cyp1a2-sub | 0.221 |
| Cyp2c19-inh | 0.399 |
| Cyp2c19-sub | 0.818 |
| Cl | 4.768 |
| T12 | 0.689 |
| H-ht | 0.503 |
| Dili | 0.626 |
| Roa | 0.04 |
| Fdamdd | 0.786 |
| Skinsen | 0.05 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.468 |
| Bcf | 0.797 |
| Igc50 | 2.631 |
| Lc50 | 4.693 |
| Lc50dm | 3.678 |
| Nr-ar | 0.013 |
| Nr-ar-lbd | 0.073 |
| Nr-ahr | 0.758 |
| Nr-aromatase | 0.048 |
| Nr-er | 0.465 |
| Nr-er-lbd | 0.009 |
| Nr-ppar-gamma | 0.008 |
| Sr-are | 0.664 |
| Sr-atad5 | 0.095 |
| Sr-hse | 0.011 |
| Sr-mmp | 0.327 |
| Sr-p53 | 0.542 |
| Vol | 421.638 |
| Dense | 1.001 |
| Flex | 0.207 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.698 |
| Synth | 2.964 |
| Fsp3 | 0.391 |
| Mce-18 | 85.938 |
| Natural product-likeness | -1.141 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |