| General Information | |
|---|---|
| ZINC ID | ZINC000028952483 |
| Molecular Weight (Da) | 417 |
| SMILES | CCCCC/C=CC/C=CC/C=CC/C=CCCCC(=O)O[C@@H]1C(=O)CCC[C@H]1O |
| Molecular Formula | C26O4 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 127.563 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 16 |
| Heavy Atoms | 30 |
| LogP | 6.443 |
| Activity (Ki) in nM | 407.38 |
| Polar Surface Area (PSA) | 63.6 |
| 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 | 0.82075822 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 0 |
| Fraction csp3 | 0.62 |
| Ilogp | 1.86 |
| Xlogp3 | 4.62 |
| Wlogp | 6.16 |
| Mlogp | 3.46 |
| Silicos-it log p | 4.28 |
| Consensus log p | 4.15 |
| Esol log s | -5.88 |
| Esol solubility (mg/ml) | 6.73E-04 |
| Esol solubility (mol/l) | 1.31E-06 |
| Esol class | Moderately |
| Ali log s | -6.74 |
| Ali solubility (mg/ml) | 9.28E-05 |
| Ali solubility (mol/l) | 1.81E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.14 |
| Silicos-it solubility (mg/ml) | 3.68E-07 |
| Silicos-it solubility (mol/l) | 7.18E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.15 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 2 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.81 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.343 |
| Logd | 2.336 |
| Logp | 2.566 |
| F (20%) | 1 |
| F (30%) | 1 |
| Mdck | 0.00013384 |
| Ppb | 0.9885 |
| Vdss | 1.93 |
| Fu | 0.0114 |
| Cyp1a2-inh | 0.124 |
| Cyp1a2-sub | 0.793 |
| Cyp2c19-inh | 0.32 |
| Cyp2c19-sub | 0.064 |
| Cl | 3.931 |
| T12 | 0.953 |
| H-ht | 0.19 |
| Dili | 0.094 |
| Roa | 0.014 |
| Fdamdd | 0.795 |
| Skinsen | 0.952 |
| Ec | 0.004 |
| Ei | 0.02 |
| Respiratory | 0.457 |
| Bcf | 1.046 |
| Igc50 | 5.128 |
| Lc50 | 2.626 |
| Lc50dm | 4.298 |
| Nr-ar | 0.01 |
| Nr-ar-lbd | 0.012 |
| Nr-ahr | 0.004 |
| Nr-aromatase | 0.811 |
| Nr-er | 0.095 |
| Nr-er-lbd | 0.009 |
| Nr-ppar-gamma | 0.964 |
| Sr-are | 0.639 |
| Sr-atad5 | 0.028 |
| Sr-hse | 0.947 |
| Sr-mmp | 0.23 |
| Sr-p53 | 0.855 |
| Vol | 469.038 |
| Dense | 0.888 |
| Flex | 12 |
| Nstereo | 1.333 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 2 |
| Toxicophores | 2 |
| Qed | 0 |
| Synth | 0.197 |
| Fsp3 | 3.86 |
| Mce-18 | 0.615 |
| Natural product-likeness | 15.667 |
| Alarm nmr | 1.308 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 2 |
| Gsk | Accepted |
| Goldentriangle | Rejected |