| General Information | |
|---|---|
| ZINC ID | ZINC000005132933 |
| Molecular Weight (Da) | 266 |
| SMILES | C/C=C/c1ccc(O)c(-c2cc(/C=C/C)ccc2O)c1 |
| Molecular Formula | C18O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 85.302 |
| HBA | 2 |
| HBD | 2 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 20 |
| LogP | 4.722 |
| Activity (Ki) in nM | 3162.278 |
| Polar Surface Area (PSA) | 40.46 |
| 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 | 0.71423405 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.11 |
| Ilogp | 3.41 |
| Xlogp3 | 4.85 |
| Wlogp | 4.61 |
| Mlogp | 3.78 |
| Silicos-it log p | 4.65 |
| Consensus log p | 4.26 |
| Esol log s | -4.79 |
| Esol solubility (mg/ml) | 4.29E-03 |
| Esol solubility (mol/l) | 1.61E-05 |
| Esol class | Moderately |
| Ali log s | -5.43 |
| Ali solubility (mg/ml) | 9.81E-04 |
| Ali solubility (mol/l) | 3.68E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -4.72 |
| Silicos-it solubility (mg/ml) | 5.07E-03 |
| Silicos-it solubility (mol/l) | 1.91E-05 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.48 |
| 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 | 2.78 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.731 |
| Logd | 4.326 |
| Logp | 5.348 |
| F (20%) | 0.003 |
| F (30%) | 0.022 |
| Mdck | 1.88E-05 |
| Ppb | 0.9955 |
| Vdss | 0.957 |
| Fu | 0.0077 |
| Cyp1a2-inh | 0.948 |
| Cyp1a2-sub | 0.804 |
| Cyp2c19-inh | 0.496 |
| Cyp2c19-sub | 0.073 |
| Cl | 11.197 |
| T12 | 0.563 |
| H-ht | 0.694 |
| Dili | 0.184 |
| Roa | 0.048 |
| Fdamdd | 0.56 |
| Skinsen | 0.957 |
| Ec | 0.012 |
| Ei | 0.944 |
| Respiratory | 0.843 |
| Bcf | 2.054 |
| Igc50 | 4.871 |
| Lc50 | 5.601 |
| Lc50dm | 6.093 |
| Nr-ar | 0.507 |
| Nr-ar-lbd | 0.157 |
| Nr-ahr | 0.968 |
| Nr-aromatase | 0.862 |
| Nr-er | 0.888 |
| Nr-er-lbd | 0.963 |
| Nr-ppar-gamma | 0.904 |
| Sr-are | 0.952 |
| Sr-atad5 | 0.826 |
| Sr-hse | 0.89 |
| Sr-mmp | 0.971 |
| Sr-p53 | 0.941 |
| Vol | 299.26 |
| Dense | 0.889 |
| Flex | 14 |
| Nstereo | 0.214 |
| 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 | 0.835 |
| Fsp3 | 2.532 |
| Mce-18 | 0.111 |
| Natural product-likeness | 12 |
| Alarm nmr | 0.756 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 3 |
| Gsk | Rejected |
| Goldentriangle | Rejected |