| General Information | |
|---|---|
| ZINC ID | ZINC000028706796 |
| Molecular Weight (Da) | 300 |
| SMILES | CCCCCOC(=O)c1cc(O)c(-c2ccccc2)c(O)c1 |
| Molecular Formula | C18O4 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 84.584 |
| HBA | 4 |
| HBD | 2 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 22 |
| LogP | 4.454 |
| Activity (Ki) in nM | 3981.072 |
| Polar Surface Area (PSA) | 66.76 |
| 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 | 1.12354517 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.28 |
| Ilogp | 3.36 |
| Xlogp3 | 4.48 |
| Wlogp | 4.11 |
| Mlogp | 3.2 |
| Silicos-it log p | 3.96 |
| Consensus log p | 3.82 |
| Esol log s | -4.47 |
| Esol solubility (mg/ml) | 1.03E-02 |
| Esol solubility (mol/l) | 3.42E-05 |
| Esol class | Moderately |
| Ali log s | -5.6 |
| Ali solubility (mg/ml) | 7.51E-04 |
| Ali solubility (mol/l) | 2.50E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -5.45 |
| Silicos-it solubility (mg/ml) | 1.07E-03 |
| Silicos-it solubility (mol/l) | 3.56E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.95 |
| 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 | 2.56 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.839 |
| Logd | 3.836 |
| Logp | 5.017 |
| F (20%) | 0.938 |
| F (30%) | 0.971 |
| Mdck | 2.04E-05 |
| Ppb | 0.9928 |
| Vdss | 0.72 |
| Fu | 0.0098 |
| Cyp1a2-inh | 0.97 |
| Cyp1a2-sub | 0.227 |
| Cyp2c19-inh | 0.94 |
| Cyp2c19-sub | 0.063 |
| Cl | 6.77 |
| T12 | 0.599 |
| H-ht | 0.024 |
| Dili | 0.905 |
| Roa | 0.033 |
| Fdamdd | 0.015 |
| Skinsen | 0.336 |
| Ec | 0.004 |
| Ei | 0.932 |
| Respiratory | 0.065 |
| Bcf | 0.725 |
| Igc50 | 4.902 |
| Lc50 | 5.339 |
| Lc50dm | 5.297 |
| Nr-ar | 0.036 |
| Nr-ar-lbd | 0.032 |
| Nr-ahr | 0.926 |
| Nr-aromatase | 0.847 |
| Nr-er | 0.759 |
| Nr-er-lbd | 0.915 |
| Nr-ppar-gamma | 0.971 |
| Sr-are | 0.823 |
| Sr-atad5 | 0.473 |
| Sr-hse | 0.873 |
| Sr-mmp | 0.947 |
| Sr-p53 | 0.88 |
| Vol | 319.477 |
| Dense | 0.939 |
| Flex | 13 |
| Nstereo | 0.538 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 3 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.622 |
| Fsp3 | 1.961 |
| Mce-18 | 0.278 |
| Natural product-likeness | 12 |
| Alarm nmr | 0.285 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 3 |
| Gsk | Rejected |
| Goldentriangle | Rejected |