| General Information | |
|---|---|
| ZINC ID | ZINC000028706801 |
| Molecular Weight (Da) | 314 |
| SMILES | CCCCOC(=O)c1cc(O)c(-c2cc(C)cc(C)c2)c(O)c1 |
| Molecular Formula | C19O4 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 90.066 |
| HBA | 4 |
| HBD | 2 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 23 |
| LogP | 4.97 |
| Activity (Ki) in nM | 2570.4 |
| 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 | 1.133 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.32 |
| Ilogp | 3.21 |
| Xlogp3 | 4.67 |
| Wlogp | 4.34 |
| Mlogp | 3.44 |
| Silicos-it log p | 4.62 |
| Consensus log p | 4.05 |
| Esol log s | -4.72 |
| Esol solubility (mg/ml) | 0.00597 |
| Esol solubility (mol/l) | 0.000019 |
| Esol class | Moderately |
| Ali log s | -5.8 |
| Ali solubility (mg/ml) | 0.000499 |
| Ali solubility (mol/l) | 0.00000159 |
| Ali class | Moderately |
| Silicos-it logsw | -5.81 |
| Silicos-it solubility (mg/ml) | 0.000485 |
| Silicos-it solubility (mol/l) | 0.00000154 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.9 |
| 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 | 2.76 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.587 |
| Logd | 3.708 |
| Logp | 5.45 |
| F (20%) | 0.973 |
| F (30%) | 0.552 |
| Mdck | - |
| Ppb | 99.67% |
| Vdss | 0.511 |
| Fu | 0.71% |
| Cyp1a2-inh | 0.927 |
| Cyp1a2-sub | 0.759 |
| Cyp2c19-inh | 0.911 |
| Cyp2c19-sub | 0.065 |
| Cl | 7.672 |
| T12 | 0.623 |
| H-ht | 0.038 |
| Dili | 0.784 |
| Roa | 0.042 |
| Fdamdd | 0.083 |
| Skinsen | 0.246 |
| Ec | 0.004 |
| Ei | 0.903 |
| Respiratory | 0.203 |
| Bcf | 0.758 |
| Igc50 | 4.914 |
| Lc50 | 5.248 |
| Lc50dm | 5.41 |
| Nr-ar | 0.032 |
| Nr-ar-lbd | 0.007 |
| Nr-ahr | 0.922 |
| Nr-aromatase | 0.262 |
| Nr-er | 0.703 |
| Nr-er-lbd | 0.688 |
| Nr-ppar-gamma | 0.962 |
| Sr-are | 0.612 |
| Sr-atad5 | 0.407 |
| Sr-hse | 0.863 |
| Sr-mmp | 0.929 |
| Sr-p53 | 0.779 |
| Vol | 336.773 |
| Dense | 0.933 |
| Flex | 0.462 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 3 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.636 |
| Synth | 2.191 |
| Fsp3 | 0.316 |
| Mce-18 | 14 |
| Natural product-likeness | 0.145 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |