| General Information | |
|---|---|
| ZINC ID | ZINC000003981490 |
| Molecular Weight (Da) | 365 |
| SMILES | CCCCC/C=CC/C=CC/C=CC/C=CCCCCOC(CO)CO |
| Molecular Formula | C23O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 117.223 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 18 |
| Heavy Atoms | 26 |
| LogP | 5.85 |
| Activity (Ki) in nM | 3019.952 |
| Polar Surface Area (PSA) | 49.69 |
| 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 | 0.99 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 0 |
| Fraction csp3 | 0.65 |
| Ilogp | 4.16 |
| Xlogp3 | 4.1 |
| Wlogp | 5.5 |
| Mlogp | 2.98 |
| Silicos-it log p | 3.17 |
| Consensus log p | 3.56 |
| Esol log s | -4.77 |
| Esol solubility (mg/ml) | 0.00664 |
| Esol solubility (mol/l) | 0.0000168 |
| Esol class | Moderately |
| Ali log s | -4.6 |
| Ali solubility (mg/ml) | 0.00999 |
| Ali solubility (mol/l) | 0.0000253 |
| Ali class | Moderately |
| Silicos-it logsw | -4.68 |
| Silicos-it solubility (mg/ml) | 0.00821 |
| Silicos-it solubility (mol/l) | 0.0000207 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.8 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| 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 | 3.85 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.084 |
| Logd | 2.544 |
| Logp | 1.872 |
| F (20%) | 1 |
| F (30%) | 1 |
| Mdck | 0.00013834 |
| Ppb | 0.9786 |
| Vdss | 1.383 |
| Fu | 0.0185 |
| Cyp1a2-inh | 0.085 |
| Cyp1a2-sub | 0.773 |
| Cyp2c19-inh | 0.152 |
| Cyp2c19-sub | 0.078 |
| Cl | 3.898 |
| T12 | 0.962 |
| H-ht | 0.292 |
| Dili | 0.003 |
| Roa | 0.002 |
| Fdamdd | 0.048 |
| Skinsen | 0.968 |
| Ec | 0.004 |
| Ei | 0.178 |
| Respiratory | 0.83 |
| Bcf | 1.364 |
| Igc50 | 5.079 |
| Lc50 | 2.788 |
| Lc50dm | 3.525 |
| Nr-ar | 0 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.001 |
| Nr-aromatase | 0.686 |
| Nr-er | 0.084 |
| Nr-er-lbd | 0.01 |
| Nr-ppar-gamma | 0.421 |
| Sr-are | 0.644 |
| Sr-atad5 | 0.006 |
| Sr-hse | 0.961 |
| Sr-mmp | 0.414 |
| Sr-p53 | 0.341 |
| Vol | 422.189 |
| Dense | 0.863 |
| Flex | 4.5 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 2 |
| Toxicophores | 0 |
| Qed | 0.249 |
| Synth | 3.041 |
| Fsp3 | 0.652 |
| Mce-18 | 0 |
| Natural product-likeness | 1.077 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 2 |
| Gsk | Accepted |
| Goldentriangle | Accepted |