| General Information | |
|---|---|
| ZINC ID | ZINC000003981607 |
| Molecular Weight (Da) | 383 |
| SMILES | CCCCCC[C@@H]1CCCc2c1cc(O)c1c2OC(C)(C)[C@@H]2CC=C(C)C[C@@H]12 |
| Molecular Formula | C26O2 |
| Action | Partial Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 118.036 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 28 |
| LogP | 7.819 |
| Activity (Ki) in nM | 457.088 |
| Polar Surface Area (PSA) | 29.46 |
| 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 | 0.82625907 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.69 |
| Ilogp | 4.78 |
| Xlogp3 | 7.72 |
| Wlogp | 7.39 |
| Mlogp | 5.45 |
| Silicos-it log p | 6.82 |
| Consensus log p | 6.43 |
| Esol log s | -6.9 |
| Esol solubility (mg/ml) | 0.0000477 |
| Esol solubility (mol/l) | 0.00000012 |
| Esol class | Poorly sol |
| Ali log s | -8.18 |
| Ali solubility (mg/ml) | 0.00000252 |
| Ali solubility (mol/l) | 6.59E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.17 |
| Silicos-it solubility (mg/ml) | 0.000026 |
| Silicos-it solubility (mol/l) | 6.79E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.15 |
| 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 | 1 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 4.95 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.695 |
| Logd | 5.93 |
| Logp | 9.348 |
| F (20%) | 0.986 |
| F (30%) | 0.966 |
| Mdck | 1.31E-05 |
| Ppb | 1.0043 |
| Vdss | 6.877 |
| Fu | 0.0235 |
| Cyp1a2-inh | 0.133 |
| Cyp1a2-sub | 0.684 |
| Cyp2c19-inh | 0.597 |
| Cyp2c19-sub | 0.797 |
| Cl | 2.764 |
| T12 | 0.052 |
| H-ht | 0.931 |
| Dili | 0.049 |
| Roa | 0.849 |
| Fdamdd | 0.972 |
| Skinsen | 0.748 |
| Ec | 0.003 |
| Ei | 0.082 |
| Respiratory | 0.787 |
| Bcf | 2.584 |
| Igc50 | 5.455 |
| Lc50 | 7.003 |
| Lc50dm | 6.409 |
| Nr-ar | 0.464 |
| Nr-ar-lbd | 0.007 |
| Nr-ahr | 0.678 |
| Nr-aromatase | 0.854 |
| Nr-er | 0.274 |
| Nr-er-lbd | 0.397 |
| Nr-ppar-gamma | 0.928 |
| Sr-are | 0.755 |
| Sr-atad5 | 0.005 |
| Sr-hse | 0.315 |
| Sr-mmp | 0.952 |
| Sr-p53 | 0.759 |
| Vol | 431.061 |
| Dense | 0.887 |
| Flex | 0.238 |
| Nstereo | 3 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0.425 |
| Synth | 3.989 |
| Fsp3 | 0.692 |
| Mce-18 | 81.818 |
| Natural product-likeness | 2.097 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |