| General Information | |
|---|---|
| ZINC ID | ZINC000013813993 |
| Molecular Weight (Da) | 425 |
| SMILES | CCCCCCC(C)(C)c1cc(OC)c2c(c1)OC(C)(C)c1ccc(C(=O)OC)cc1-2 |
| Molecular Formula | C27O4 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 124.929 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 31 |
| LogP | 7.188 |
| Activity (Ki) in nM | 524.807 |
| Polar Surface Area (PSA) | 44.76 |
| 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 | 1.00518083 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.52 |
| Ilogp | 5.09 |
| Xlogp3 | 7.89 |
| Wlogp | 6.92 |
| Mlogp | 4.75 |
| Silicos-it log p | 7.5 |
| Consensus log p | 6.43 |
| Esol log s | -7.14 |
| Esol solubility (mg/ml) | 3.11E-05 |
| Esol solubility (mol/l) | 7.32E-08 |
| Esol class | Poorly sol |
| Ali log s | -8.68 |
| Ali solubility (mg/ml) | 8.90E-07 |
| Ali solubility (mol/l) | 2.10E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.03 |
| Silicos-it solubility (mg/ml) | 3.98E-07 |
| Silicos-it solubility (mol/l) | 9.38E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.29 |
| 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 | 4.08 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.397 |
| Logd | 5.182 |
| Logp | 7.709 |
| F (20%) | 0.994 |
| F (30%) | 0.958 |
| Mdck | 9.59E-06 |
| Ppb | 1.0047 |
| Vdss | 3.304 |
| Fu | 0.0267 |
| Cyp1a2-inh | 0.203 |
| Cyp1a2-sub | 0.879 |
| Cyp2c19-inh | 0.706 |
| Cyp2c19-sub | 0.291 |
| Cl | 4.341 |
| T12 | 0.034 |
| H-ht | 0.123 |
| Dili | 0.883 |
| Roa | 0.041 |
| Fdamdd | 0.32 |
| Skinsen | 0.044 |
| Ec | 0.003 |
| Ei | 0.028 |
| Respiratory | 0.455 |
| Bcf | 2.47 |
| Igc50 | 5.431 |
| Lc50 | 6.245 |
| Lc50dm | 6.434 |
| Nr-ar | 0.204 |
| Nr-ar-lbd | 0.017 |
| Nr-ahr | 0.393 |
| Nr-aromatase | 0.83 |
| Nr-er | 0.398 |
| Nr-er-lbd | 0.814 |
| Nr-ppar-gamma | 0.088 |
| Sr-are | 0.624 |
| Sr-atad5 | 0.028 |
| Sr-hse | 0.167 |
| Sr-mmp | 0.881 |
| Sr-p53 | 0.692 |
| Vol | 466.584 |
| Dense | 0.909 |
| Flex | 17 |
| Nstereo | 0.529 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 0 |
| Synth | 0.337 |
| Fsp3 | 2.676 |
| Mce-18 | 0.519 |
| Natural product-likeness | 47.122 |
| Alarm nmr | 0.632 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |