| General Information | |
|---|---|
| ZINC ID | ZINC000028952487 |
| Molecular Weight (Da) | 419 |
| SMILES | CCCCC/C=CC/C=CC/C=CC/C=CCCCC(=O)OC1[C@@H](O)CCC[C@@H]1O |
| Molecular Formula | C26O4 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 128.46 |
| HBA | 4 |
| HBD | 2 |
| Rotatable Bonds | 16 |
| Heavy Atoms | 30 |
| LogP | 6.59 |
| Activity (Ki) in nM | 363.078 |
| Polar Surface Area (PSA) | 66.76 |
| 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 | 0.91134661 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 0 |
| Fraction csp3 | 0.65 |
| Ilogp | 4.51 |
| Xlogp3 | 7.77 |
| Wlogp | 5.95 |
| Mlogp | 5.65 |
| Silicos-it log p | 7.68 |
| Consensus log p | 6.44 |
| Esol log s | -6.66 |
| Esol solubility (mg/ml) | 0.0000739 |
| Esol solubility (mol/l) | 0.00000021 |
| Esol class | Poorly sol |
| Ali log s | -8.04 |
| Ali solubility (mg/ml) | 0.00000309 |
| Ali solubility (mol/l) | 9.14E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.72 |
| Silicos-it solubility (mg/ml) | 0.00000064 |
| Silicos-it solubility (mol/l) | 1.91E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -2.85 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 2 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 2.98 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.909 |
| Logd | 3.333 |
| Logp | 3.11 |
| F (20%) | 1 |
| F (30%) | 1 |
| Mdck | - |
| Ppb | 98.69% |
| Vdss | 1.798 |
| Fu | 1.41% |
| Cyp1a2-inh | 0.141 |
| Cyp1a2-sub | 0.738 |
| Cyp2c19-inh | 0.09 |
| Cyp2c19-sub | 0.064 |
| Cl | 4.2 |
| T12 | 0.938 |
| H-ht | 0.205 |
| Dili | 0.007 |
| Roa | 0.002 |
| Fdamdd | 0.839 |
| Skinsen | 0.958 |
| Ec | 0.004 |
| Ei | 0.045 |
| Respiratory | 0.883 |
| Bcf | 1.142 |
| Igc50 | 5.076 |
| Lc50 | 2.635 |
| Lc50dm | 4.179 |
| Nr-ar | 0.002 |
| Nr-ar-lbd | 0.017 |
| Nr-ahr | 0.001 |
| Nr-aromatase | 0.171 |
| Nr-er | 0.152 |
| Nr-er-lbd | 0.014 |
| Nr-ppar-gamma | 0.957 |
| Sr-are | 0.716 |
| Sr-atad5 | 0.011 |
| Sr-hse | 0.925 |
| Sr-mmp | 0.328 |
| Sr-p53 | 0.507 |
| Vol | 471.674 |
| Dense | 0.887 |
| Flex | 1.455 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.196 |
| Synth | 3.797 |
| Fsp3 | 0.654 |
| Mce-18 | 15.953 |
| Natural product-likeness | 1.354 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |