| General Information | |
|---|---|
| ZINC ID | ZINC000028706786 |
| Molecular Weight (Da) | 342 |
| SMILES | CCCCCOC(=O)c1cc(O)c(-c2cc(C)cc(C)c2)c(OC)c1 |
| Molecular Formula | C21O4 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 99.436 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 25 |
| LogP | 5.677 |
| Activity (Ki) in nM | 1412.54 |
| Polar Surface Area (PSA) | 55.76 |
| 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 | 1.06641602 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.38 |
| Ilogp | 4.31 |
| Xlogp3 | 5.54 |
| Wlogp | 5.03 |
| Mlogp | 3.89 |
| Silicos-it log p | 5.57 |
| Consensus log p | 4.87 |
| Esol log s | -5.28 |
| Esol solubility (mg/ml) | 0.0018 |
| Esol solubility (mol/l) | 0.00000524 |
| Esol class | Moderately |
| Ali log s | -6.47 |
| Ali solubility (mg/ml) | 0.000116 |
| Ali solubility (mol/l) | 0.00000033 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.9 |
| Silicos-it solubility (mg/ml) | 0.0000428 |
| Silicos-it solubility (mol/l) | 0.00000012 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.46 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.12 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.715 |
| Logd | 4.174 |
| Logp | 6.039 |
| F (20%) | 0.974 |
| F (30%) | 0.661 |
| Mdck | - |
| Ppb | 99.26% |
| Vdss | 0.571 |
| Fu | 0.89% |
| Cyp1a2-inh | 0.826 |
| Cyp1a2-sub | 0.889 |
| Cyp2c19-inh | 0.935 |
| Cyp2c19-sub | 0.12 |
| Cl | 8.058 |
| T12 | 0.34 |
| H-ht | 0.026 |
| Dili | 0.679 |
| Roa | 0.041 |
| Fdamdd | 0.068 |
| Skinsen | 0.221 |
| Ec | 0.004 |
| Ei | 0.755 |
| Respiratory | 0.328 |
| Bcf | 1.108 |
| Igc50 | 5.116 |
| Lc50 | 5.535 |
| Lc50dm | 5.824 |
| Nr-ar | 0.036 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.917 |
| Nr-aromatase | 0.352 |
| Nr-er | 0.453 |
| Nr-er-lbd | 0.12 |
| Nr-ppar-gamma | 0.822 |
| Sr-are | 0.493 |
| Sr-atad5 | 0.346 |
| Sr-hse | 0.66 |
| Sr-mmp | 0.825 |
| Sr-p53 | 0.664 |
| Vol | 371.365 |
| Dense | 0.921 |
| Flex | 0.615 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.566 |
| Synth | 2.157 |
| Fsp3 | 0.381 |
| Mce-18 | 14 |
| Natural product-likeness | 0.253 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |