| General Information | |
|---|---|
| ZINC ID | ZINC000066079131 |
| Molecular Weight (Da) | 382 |
| SMILES | COc1ccc(OC)c2c(=O)c(C(=O)NC34CC5CC(CC(C5)C3)C4)c[nH]c12 |
| Molecular Formula | C22N2O4 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 103.838 |
| HBA | 4 |
| HBD | 2 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 28 |
| LogP | 2.941 |
| Activity (Ki) in nM | 52.481 |
| Polar Surface Area (PSA) | 80.42 |
| 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 | 0.598 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 10 |
| Fraction csp3 | 0.55 |
| Ilogp | 2.75 |
| Xlogp3 | 3.66 |
| Wlogp | 3.24 |
| Mlogp | 1.89 |
| Silicos-it log p | 3.95 |
| Consensus log p | 3.1 |
| Esol log s | -4.45 |
| Esol solubility (mg/ml) | 0.0135 |
| Esol solubility (mol/l) | 0.0000354 |
| Esol class | Moderately |
| Ali log s | -5.04 |
| Ali solubility (mg/ml) | 0.0035 |
| Ali solubility (mol/l) | 0.00000916 |
| Ali class | Moderately |
| Silicos-it logsw | -5.87 |
| Silicos-it solubility (mg/ml) | 0.000521 |
| Silicos-it solubility (mol/l) | 0.00000136 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.03 |
| 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 | 2 |
| Synthetic accessibility | 5.03 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.002 |
| Logd | 2.925 |
| Logp | 3.661 |
| F (20%) | 0.001 |
| F (30%) | 0.003 |
| Mdck | 2.73E-05 |
| Ppb | 0.8248 |
| Vdss | 0.609 |
| Fu | 0.1068 |
| Cyp1a2-inh | 0.451 |
| Cyp1a2-sub | 0.657 |
| Cyp2c19-inh | 0.906 |
| Cyp2c19-sub | 0.082 |
| Cl | 2.324 |
| T12 | 0.118 |
| H-ht | 0.797 |
| Dili | 0.189 |
| Roa | 0.194 |
| Fdamdd | 0.234 |
| Skinsen | 0.156 |
| Ec | 0.003 |
| Ei | 0.037 |
| Respiratory | 0.593 |
| Bcf | 1.444 |
| Igc50 | 3.811 |
| Lc50 | 5.113 |
| Lc50dm | 6.297 |
| Nr-ar | 0.036 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.953 |
| Nr-aromatase | 0.058 |
| Nr-er | 0.137 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.092 |
| Sr-are | 0.795 |
| Sr-atad5 | 0.041 |
| Sr-hse | 0.842 |
| Sr-mmp | 0.634 |
| Sr-p53 | 0.855 |
| Vol | 387.622 |
| Dense | 0.986 |
| Flex | 0.2 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 2 |
| Qed | 0.851 |
| Synth | 3.738 |
| Fsp3 | 0.545 |
| Mce-18 | 72.471 |
| Natural product-likeness | -0.266 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Accepted |