| General Information | |
|---|---|
| ZINC ID | ZINC000064573385 |
| Molecular Weight (Da) | 339 |
| SMILES | CCOC(=O)CNC(=O)CCC(=O)/C=C/c1ccc2ccccc2c1 |
| Molecular Formula | C20N1O4 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 96.275 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 25 |
| LogP | 2.169 |
| Activity (Ki) in nM | 2511.886 |
| Polar Surface Area (PSA) | 72.47 |
| 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 | 0.81460082 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 10 |
| Fraction csp3 | 0.25 |
| Ilogp | 2.88 |
| Xlogp3 | 2.75 |
| Wlogp | 2.77 |
| Mlogp | 2.25 |
| Silicos-it log p | 4.07 |
| Consensus log p | 2.94 |
| Esol log s | -3.31 |
| Esol solubility (mg/ml) | 1.65E-01 |
| Esol solubility (mol/l) | 4.87E-04 |
| Esol class | Soluble |
| Ali log s | -3.93 |
| Ali solubility (mg/ml) | 4.02E-02 |
| Ali solubility (mol/l) | 1.18E-04 |
| Ali class | Soluble |
| Silicos-it logsw | -5.78 |
| Silicos-it solubility (mg/ml) | 5.70E-04 |
| Silicos-it solubility (mol/l) | 1.68E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.42 |
| 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 | 1 |
| Leadlikeness number of violations | 1 |
| Synthetic accessibility | 2.71 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.583 |
| Logd | 2.705 |
| Logp | 2.555 |
| F (20%) | 0.046 |
| F (30%) | 0.297 |
| Mdck | 2.93E-05 |
| Ppb | 0.8826 |
| Vdss | 0.3 |
| Fu | 0.0859 |
| Cyp1a2-inh | 0.939 |
| Cyp1a2-sub | 0.61 |
| Cyp2c19-inh | 0.9 |
| Cyp2c19-sub | 0.124 |
| Cl | 6.403 |
| T12 | 0.8 |
| H-ht | 0.234 |
| Dili | 0.304 |
| Roa | 0.518 |
| Fdamdd | 0.421 |
| Skinsen | 0.565 |
| Ec | 0.004 |
| Ei | 0.246 |
| Respiratory | 0.041 |
| Bcf | 0.441 |
| Igc50 | 3.395 |
| Lc50 | 4.256 |
| Lc50dm | 4.766 |
| Nr-ar | 0.077 |
| Nr-ar-lbd | 0.369 |
| Nr-ahr | 0.568 |
| Nr-aromatase | 0.071 |
| Nr-er | 0.602 |
| Nr-er-lbd | 0.419 |
| Nr-ppar-gamma | 0.975 |
| Sr-are | 0.452 |
| Sr-atad5 | 0.074 |
| Sr-hse | 0.016 |
| Sr-mmp | 0.184 |
| Sr-p53 | 0.794 |
| Vol | 359.793 |
| Dense | 0.943 |
| Flex | 15 |
| Nstereo | 0.667 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 2 |
| Synth | 0.546 |
| Fsp3 | 2.565 |
| Mce-18 | 0.3 |
| Natural product-likeness | 12 |
| Alarm nmr | -0.032 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Accepted |
| Goldentriangle | Accepted |