| General Information | |
|---|---|
| ZINC ID | ZINC000036294653 |
| Molecular Weight (Da) | 389 |
| SMILES | CCCCCCCCC(C)(C)c1ccc([C@@H]2C[C@H](O)CC[C@H]2CCCO)cc1 |
| Molecular Formula | C26O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 120.47 |
| HBA | 2 |
| HBD | 2 |
| Rotatable Bonds | 12 |
| Heavy Atoms | 28 |
| LogP | 7.317 |
| Activity (Ki) in nM | 416.869 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 0.9219504 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.77 |
| Ilogp | 4.78 |
| Xlogp3 | 7.57 |
| Wlogp | 6.73 |
| Mlogp | 5.01 |
| Silicos-it log p | 7.05 |
| Consensus log p | 6.23 |
| Esol log s | -6.39 |
| Esol solubility (mg/ml) | 0.00016 |
| Esol solubility (mol/l) | 0.00000041 |
| Esol class | Poorly sol |
| Ali log s | -8.26 |
| Ali solubility (mg/ml) | 0.00000215 |
| Ali solubility (mol/l) | 5.54E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.41 |
| Silicos-it solubility (mg/ml) | 0.000015 |
| Silicos-it solubility (mol/l) | 3.87E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.3 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 2 |
| Veber number of violations | 1 |
| 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 | 3.87 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.98 |
| Logd | 5.064 |
| Logp | 7.809 |
| F (20%) | 0.299 |
| F (30%) | 0.705 |
| Mdck | 1.20E-05 |
| Ppb | 0.9811 |
| Vdss | 1.264 |
| Fu | 0.0179 |
| Cyp1a2-inh | 0.126 |
| Cyp1a2-sub | 0.71 |
| Cyp2c19-inh | 0.411 |
| Cyp2c19-sub | 0.336 |
| Cl | 5.869 |
| T12 | 0.035 |
| H-ht | 0.125 |
| Dili | 0.037 |
| Roa | 0.04 |
| Fdamdd | 0.622 |
| Skinsen | 0.958 |
| Ec | 0.802 |
| Ei | 0.971 |
| Respiratory | 0.054 |
| Bcf | 2.312 |
| Igc50 | 5.551 |
| Lc50 | 6.237 |
| Lc50dm | 5.607 |
| Nr-ar | 0.136 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.003 |
| Nr-aromatase | 0.393 |
| Nr-er | 0.31 |
| Nr-er-lbd | 0.069 |
| Nr-ppar-gamma | 0.126 |
| Sr-are | 0.432 |
| Sr-atad5 | 0.002 |
| Sr-hse | 0.216 |
| Sr-mmp | 0.527 |
| Sr-p53 | 0.126 |
| Vol | 450.81 |
| Dense | 0.861 |
| Flex | 1 |
| Nstereo | 3 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 2 |
| Toxicophores | 0 |
| Qed | 0.39 |
| Synth | 3.41 |
| Fsp3 | 0.769 |
| Mce-18 | 45.652 |
| Natural product-likeness | 1.103 |
| Alarm nmr | 0 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 2 |
| Gsk | Rejected |
| Goldentriangle | Rejected |