| General Information | |
|---|---|
| ZINC ID | ZINC000013817292 |
| Molecular Weight (Da) | 493 |
| SMILES | CO/N=C(C)[C@H](Cc1ccccc1)NC(=O)c1c(C)n(CCN2CCOCC2)c2c(OC)cccc12 |
| Molecular Formula | C28N4O4 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 139.177 |
| HBA | 5 |
| HBD | 1 |
| Rotatable Bonds | 10 |
| Heavy Atoms | 36 |
| LogP | 2.991 |
| Activity (Ki) in nM | 181.97 |
| Polar Surface Area (PSA) | 77.32 |
| 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 | 0.90392172 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.43 |
| Ilogp | 4.95 |
| Xlogp3 | 3.57 |
| Wlogp | 3.27 |
| Mlogp | 1.9 |
| Silicos-it log p | 4.61 |
| Consensus log p | 3.66 |
| Esol log s | -4.73 |
| Esol solubility (mg/ml) | 9.27E-03 |
| Esol solubility (mol/l) | 1.88E-05 |
| Esol class | Moderately |
| Ali log s | -4.88 |
| Ali solubility (mg/ml) | 6.50E-03 |
| Ali solubility (mol/l) | 1.32E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -7.38 |
| Silicos-it solubility (mg/ml) | 2.07E-05 |
| Silicos-it solubility (mol/l) | 4.20E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.77 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 3 |
| Veber number of violations | 1 |
| Egan number of violations | 0 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 2 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 4.46 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.785 |
| Logd | 3.617 |
| Logp | 3.504 |
| F (20%) | 0.602 |
| F (30%) | 0.185 |
| Mdck | 3.75E-05 |
| Ppb | 0.892 |
| Vdss | 1.711 |
| Fu | 0.075 |
| Cyp1a2-inh | 0.044 |
| Cyp1a2-sub | 0.108 |
| Cyp2c19-inh | 0.259 |
| Cyp2c19-sub | 0.93 |
| Cl | 4.587 |
| T12 | 0.069 |
| H-ht | 0.781 |
| Dili | 0.514 |
| Roa | 0.655 |
| Fdamdd | 0.07 |
| Skinsen | 0.044 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.847 |
| Bcf | 1.317 |
| Igc50 | 3.38 |
| Lc50 | 5.471 |
| Lc50dm | 6.493 |
| Nr-ar | 0.052 |
| Nr-ar-lbd | 0.015 |
| Nr-ahr | 0.668 |
| Nr-aromatase | 0.359 |
| Nr-er | 0.241 |
| Nr-er-lbd | 0.311 |
| Nr-ppar-gamma | 0.043 |
| Sr-are | 0.437 |
| Sr-atad5 | 0.055 |
| Sr-hse | 0.083 |
| Sr-mmp | 0.202 |
| Sr-p53 | 0.776 |
| Vol | 514.038 |
| Dense | 0.958 |
| Flex | 24 |
| Nstereo | 0.458 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 3 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 3 |
| Synth | 0.345 |
| Fsp3 | 3.186 |
| Mce-18 | 0.429 |
| Natural product-likeness | 73.6 |
| Alarm nmr | -0.776 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Accepted |
| Goldentriangle | Rejected |