| General Information | |
|---|---|
| ZINC ID | ZINC000004654969 |
| Molecular Weight (Da) | 379 |
| SMILES | CCCCC/C=CC/C=CC/C=CC/C=CCCCC(=O)OC(CO)CO |
| Molecular Formula | C23O4 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 116.978 |
| HBA | 4 |
| HBD | 2 |
| Rotatable Bonds | 18 |
| Heavy Atoms | 27 |
| LogP | 5.615 |
| Activity (Ki) in nM | 16.982 |
| 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 | 0.61 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 0 |
| Fraction csp3 | 0.61 |
| Ilogp | 3.3 |
| Xlogp3 | 3.75 |
| Wlogp | 5.03 |
| Mlogp | 3.55 |
| Silicos-it log p | 4.16 |
| Consensus log p | 3.8 |
| Esol log s | -4.26 |
| Esol solubility (mg/ml) | 0.0203 |
| Esol solubility (mol/l) | 0.0000544 |
| Esol class | Moderately |
| Ali log s | -4.79 |
| Ali solubility (mg/ml) | 0.00611 |
| Ali solubility (mol/l) | 0.0000164 |
| Ali class | Moderately |
| Silicos-it logsw | -6.25 |
| Silicos-it solubility (mg/ml) | 0.00021 |
| Silicos-it solubility (mol/l) | 0.00000056 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.92 |
| 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 | 3 |
| Synthetic accessibility | 3.67 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.219 |
| Logd | 2.3 |
| Logp | 1.816 |
| F (20%) | 1 |
| F (30%) | 1 |
| Mdck | 0.00028901 |
| Ppb | 0.9688 |
| Vdss | 1.009 |
| Fu | 0.0216 |
| Cyp1a2-inh | 0.138 |
| Cyp1a2-sub | 0.359 |
| Cyp2c19-inh | 0.093 |
| Cyp2c19-sub | 0.066 |
| Cl | 3.903 |
| T12 | 0.977 |
| H-ht | 0.273 |
| Dili | 0.006 |
| Roa | 0.002 |
| Fdamdd | 0.081 |
| Skinsen | 0.957 |
| Ec | 0.003 |
| Ei | 0.026 |
| Respiratory | 0.728 |
| Bcf | 1.177 |
| Igc50 | 4.81 |
| Lc50 | 3.006 |
| Lc50dm | 3.608 |
| Nr-ar | 0.003 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.002 |
| Nr-aromatase | 0.615 |
| Nr-er | 0.069 |
| Nr-er-lbd | 0.009 |
| Nr-ppar-gamma | 0.929 |
| Sr-are | 0.698 |
| Sr-atad5 | 0.009 |
| Sr-hse | 0.961 |
| Sr-mmp | 0.116 |
| Sr-p53 | 0.694 |
| Vol | 428.343 |
| Dense | 0.883 |
| Flex | 3.6 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 0.212 |
| Synth | 3.016 |
| Fsp3 | 0.609 |
| Mce-18 | 0 |
| Natural product-likeness | 1.227 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Accepted |
| Goldentriangle | Accepted |