| General Information | |
|---|---|
| ZINC ID | ZINC000013813990 |
| Molecular Weight (Da) | 411 |
| SMILES | CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)c1ccc(C(=O)OC)cc1-2 |
| Molecular Formula | C26O4 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 120.16 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 30 |
| LogP | 6.937 |
| Activity (Ki) in nM | 3.802 |
| 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 | 1.041 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.5 |
| Ilogp | 4.8 |
| Xlogp3 | 7.56 |
| Wlogp | 6.61 |
| Mlogp | 4.55 |
| Silicos-it log p | 6.94 |
| Consensus log p | 6.09 |
| Esol log s | -6.92 |
| Esol solubility (mg/ml) | 0.0000498 |
| Esol solubility (mol/l) | 0.00000012 |
| Esol class | Poorly sol |
| Ali log s | -8.57 |
| Ali solubility (mg/ml) | 0.00000111 |
| Ali solubility (mol/l) | 2.71E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.34 |
| Silicos-it solubility (mg/ml) | 0.00000189 |
| Silicos-it solubility (mol/l) | 4.59E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.44 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 3.95 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.608 |
| Logd | 5.009 |
| Logp | 7.825 |
| F (20%) | 0.991 |
| F (30%) | 0.968 |
| Mdck | 1.11E-05 |
| Ppb | 1.0078 |
| Vdss | 3.039 |
| Fu | 0.0166 |
| Cyp1a2-inh | 0.334 |
| Cyp1a2-sub | 0.706 |
| Cyp2c19-inh | 0.786 |
| Cyp2c19-sub | 0.09 |
| Cl | 3.263 |
| T12 | 0.037 |
| H-ht | 0.088 |
| Dili | 0.857 |
| Roa | 0.056 |
| Fdamdd | 0.598 |
| Skinsen | 0.06 |
| Ec | 0.003 |
| Ei | 0.106 |
| Respiratory | 0.585 |
| Bcf | 1.888 |
| Igc50 | 5.453 |
| Lc50 | 5.997 |
| Lc50dm | 6.27 |
| Nr-ar | 0.076 |
| Nr-ar-lbd | 0.016 |
| Nr-ahr | 0.587 |
| Nr-aromatase | 0.885 |
| Nr-er | 0.573 |
| Nr-er-lbd | 0.928 |
| Nr-ppar-gamma | 0.893 |
| Sr-are | 0.864 |
| Sr-atad5 | 0.024 |
| Sr-hse | 0.793 |
| Sr-mmp | 0.977 |
| Sr-p53 | 0.869 |
| Vol | 449.288 |
| Dense | 0.913 |
| Flex | 0.471 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0.406 |
| Synth | 2.739 |
| Fsp3 | 0.5 |
| Mce-18 | 47.179 |
| Natural product-likeness | 0.848 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |