| General Information | |
|---|---|
| ZINC ID | ZINC000146821823 |
| Molecular Weight (Da) | 383 |
| SMILES | CCCCCOc1c(OC)ccc2c1C(=O)N(CCc1ccc(O)cc1)C2=O |
| Molecular Formula | C22N1O5 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 105.678 |
| HBA | 5 |
| HBD | 1 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 28 |
| LogP | 4.252 |
| Activity (Ki) in nM | 7.244 |
| Polar Surface Area (PSA) | 76.07 |
| 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 | 0.82926273 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.36 |
| Ilogp | 3.48 |
| Xlogp3 | 4.24 |
| Wlogp | 3.43 |
| Mlogp | 2.94 |
| Silicos-it log p | 4.41 |
| Consensus log p | 3.7 |
| Esol log s | -4.61 |
| Esol solubility (mg/ml) | 9.38E-03 |
| Esol solubility (mol/l) | 2.45E-05 |
| Esol class | Moderately |
| Ali log s | -5.55 |
| Ali solubility (mg/ml) | 1.08E-03 |
| Ali solubility (mol/l) | 2.83E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -6.62 |
| Silicos-it solubility (mg/ml) | 9.11E-05 |
| Silicos-it solubility (mol/l) | 2.38E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.63 |
| 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 | 3 |
| Synthetic accessibility | 3.01 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.269 |
| Logd | 3.688 |
| Logp | 3.99 |
| F (20%) | 0.612 |
| F (30%) | 0.31 |
| Mdck | 2.09E-05 |
| Ppb | 0.9667 |
| Vdss | 0.386 |
| Fu | 0.0249 |
| Cyp1a2-inh | 0.861 |
| Cyp1a2-sub | 0.9 |
| Cyp2c19-inh | 0.952 |
| Cyp2c19-sub | 0.336 |
| Cl | 6.326 |
| T12 | 0.274 |
| H-ht | 0.049 |
| Dili | 0.531 |
| Roa | 0.045 |
| Fdamdd | 0.02 |
| Skinsen | 0.188 |
| Ec | 0.003 |
| Ei | 0.031 |
| Respiratory | 0.013 |
| Bcf | 0.846 |
| Igc50 | 4.035 |
| Lc50 | 4.894 |
| Lc50dm | 4.847 |
| Nr-ar | 0.477 |
| Nr-ar-lbd | 0.039 |
| Nr-ahr | 0.514 |
| Nr-aromatase | 0.742 |
| Nr-er | 0.42 |
| Nr-er-lbd | 0.394 |
| Nr-ppar-gamma | 0.443 |
| Sr-are | 0.641 |
| Sr-atad5 | 0.052 |
| Sr-hse | 0.049 |
| Sr-mmp | 0.735 |
| Sr-p53 | 0.475 |
| Vol | 397.255 |
| Dense | 0.965 |
| Flex | 18 |
| Nstereo | 0.5 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 3 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.526 |
| Fsp3 | 2.221 |
| Mce-18 | 0.364 |
| Natural product-likeness | 36 |
| Alarm nmr | -0.107 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 3 |
| Gsk | Accepted |
| Goldentriangle | Accepted |