| General Information | |
|---|---|
| ZINC ID | ZINC000082149123 |
| Molecular Weight (Da) | 453 |
| SMILES | CC1CCN(C(=O)c2ccc3c(c2)c2c(n3C(=O)N(C)C)CCN(C3CCOCC3)C2)CC1 |
| Molecular Formula | C26N4O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 128.59 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 2 |
| Heavy Atoms | 33 |
| LogP | 3.327 |
| Activity (Ki) in nM | 2398.83 |
| Polar Surface Area (PSA) | 58.02 |
| 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 | 0.478 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.62 |
| Ilogp | 4.26 |
| Xlogp3 | 2.95 |
| Wlogp | 2.67 |
| Mlogp | 2.92 |
| Silicos-it log p | 2.45 |
| Consensus log p | 3.05 |
| Esol log s | -4.38 |
| Esol solubility (mg/ml) | 0.019 |
| Esol solubility (mol/l) | 0.000042 |
| Esol class | Moderately |
| Ali log s | -3.83 |
| Ali solubility (mg/ml) | 0.0668 |
| Ali solubility (mol/l) | 0.000148 |
| Ali class | Soluble |
| Silicos-it logsw | -4.28 |
| Silicos-it solubility (mg/ml) | 0.0235 |
| Silicos-it solubility (mol/l) | 0.000052 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.97 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| 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 | 4.55 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.499 |
| Logd | 2.693 |
| Logp | 3.353 |
| F (20%) | 0.951 |
| F (30%) | 0.982 |
| Mdck | - |
| Ppb | 84.18% |
| Vdss | 1.509 |
| Fu | 20.14% |
| Cyp1a2-inh | 0.05 |
| Cyp1a2-sub | 0.205 |
| Cyp2c19-inh | 0.153 |
| Cyp2c19-sub | 0.922 |
| Cl | 4.975 |
| T12 | 0.317 |
| H-ht | 0.952 |
| Dili | 0.308 |
| Roa | 0.87 |
| Fdamdd | 0.874 |
| Skinsen | 0.117 |
| Ec | 0.003 |
| Ei | 0.006 |
| Respiratory | 0.058 |
| Bcf | 0.796 |
| Igc50 | 2.064 |
| Lc50 | 2.9 |
| Lc50dm | 3.987 |
| Nr-ar | 0.522 |
| Nr-ar-lbd | 0.011 |
| Nr-ahr | 0.328 |
| Nr-aromatase | 0.254 |
| Nr-er | 0.274 |
| Nr-er-lbd | 0.187 |
| Nr-ppar-gamma | 0.015 |
| Sr-are | 0.532 |
| Sr-atad5 | 0.008 |
| Sr-hse | 0.063 |
| Sr-mmp | 0.046 |
| Sr-p53 | 0.052 |
| Vol | 470.009 |
| Dense | 0.962 |
| Flex | 0.172 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.699 |
| Synth | 2.856 |
| Fsp3 | 0.615 |
| Mce-18 | 73.333 |
| Natural product-likeness | -0.962 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |