| General Information | |
|---|---|
| ZINC ID | ZINC000197592565 |
| Molecular Weight (Da) | 396 |
| SMILES | CCOc1c(OC)ccc2cc(C(=O)NCc3ccc4c(c3)OCO4)c(=O)[nH]c12 |
| Molecular Formula | C21N2O6 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 104.908 |
| HBA | 6 |
| HBD | 2 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 29 |
| LogP | 2.589 |
| Activity (Ki) in nM | 0.052 |
| Polar Surface Area (PSA) | 98.88 |
| 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 | 0.80608964 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.24 |
| Ilogp | 3.15 |
| Xlogp3 | 2.99 |
| Wlogp | 2.44 |
| Mlogp | 1.62 |
| Silicos-it log p | 3.96 |
| Consensus log p | 2.83 |
| Esol log s | -4.13 |
| Esol solubility (mg/ml) | 2.95E-02 |
| Esol solubility (mol/l) | 7.45E-05 |
| Esol class | Moderately |
| Ali log s | -4.73 |
| Ali solubility (mg/ml) | 7.37E-03 |
| Ali solubility (mol/l) | 1.86E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -6.87 |
| Silicos-it solubility (mg/ml) | 5.37E-05 |
| Silicos-it solubility (mol/l) | 1.36E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.6 |
| 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 | 1 |
| Synthetic accessibility | 3.06 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.217 |
| Logd | 2.98 |
| Logp | 2.471 |
| F (20%) | 0.002 |
| F (30%) | 0.012 |
| Mdck | 1.38E-05 |
| Ppb | 0.9514 |
| Vdss | 0.773 |
| Fu | 0.0171 |
| Cyp1a2-inh | 0.852 |
| Cyp1a2-sub | 0.66 |
| Cyp2c19-inh | 0.795 |
| Cyp2c19-sub | 0.141 |
| Cl | 7.148 |
| T12 | 0.357 |
| H-ht | 0.135 |
| Dili | 0.922 |
| Roa | 0.013 |
| Fdamdd | 0.222 |
| Skinsen | 0.048 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.072 |
| Bcf | 0.841 |
| Igc50 | 2.961 |
| Lc50 | 4.495 |
| Lc50dm | 5.753 |
| Nr-ar | 0.068 |
| Nr-ar-lbd | 0.173 |
| Nr-ahr | 0.915 |
| Nr-aromatase | 0.05 |
| Nr-er | 0.227 |
| Nr-er-lbd | 0.007 |
| Nr-ppar-gamma | 0.011 |
| Sr-are | 0.506 |
| Sr-atad5 | 0.575 |
| Sr-hse | 0.371 |
| Sr-mmp | 0.425 |
| Sr-p53 | 0.735 |
| Vol | 388.553 |
| Dense | 1.02 |
| Flex | 23 |
| Nstereo | 0.304 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 2 |
| Toxicophores | 0 |
| Qed | 2 |
| Synth | 0.665 |
| Fsp3 | 2.33 |
| Mce-18 | 0.238 |
| Natural product-likeness | 45.692 |
| Alarm nmr | -0.808 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 2 |
| Gsk | Accepted |
| Goldentriangle | Accepted |