| General Information | |
|---|---|
| ZINC ID | ZINC000013797916 |
| Molecular Weight (Da) | 331 |
| SMILES | C=CCOCCCC/C=CC/C=CC/C=CC/C=CCCCCC |
| Molecular Formula | C23O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 114.131 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 17 |
| Heavy Atoms | 24 |
| LogP | 7.517 |
| Activity (Ki) in nM | 1174.9 |
| Polar Surface Area (PSA) | 9.23 |
| 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 | 0.85708195 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 0 |
| Fraction csp3 | 0.57 |
| Ilogp | 3.65 |
| Xlogp3 | 5.04 |
| Wlogp | 7.33 |
| Mlogp | 2.16 |
| Silicos-it log p | 1.15 |
| Consensus log p | 3.06 |
| Esol log s | -5.65 |
| Esol solubility (mg/ml) | 0.00094 |
| Esol solubility (mol/l) | 0.00000224 |
| Esol class | Moderately |
| Ali log s | -6.8 |
| Ali solubility (mg/ml) | 0.0000666 |
| Ali solubility (mol/l) | 0.00000015 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.57 |
| Silicos-it solubility (mg/ml) | 0.000113 |
| Silicos-it solubility (mol/l) | 0.00000026 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.28 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 2 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 4.09 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.878 |
| Logd | 3.909 |
| Logp | 3.94 |
| F (20%) | 1 |
| F (30%) | 1 |
| Mdck | - |
| Ppb | 100.22% |
| Vdss | 2.468 |
| Fu | 0.62% |
| Cyp1a2-inh | 0.292 |
| Cyp1a2-sub | 0.741 |
| Cyp2c19-inh | 0.526 |
| Cyp2c19-sub | 0.151 |
| Cl | 3.757 |
| T12 | 0.927 |
| H-ht | 0.282 |
| Dili | 0.004 |
| Roa | 0.004 |
| Fdamdd | 0.201 |
| Skinsen | 0.978 |
| Ec | 0.143 |
| Ei | 0.883 |
| Respiratory | 0.885 |
| Bcf | 1.98 |
| Igc50 | 5.294 |
| Lc50 | 3.227 |
| Lc50dm | 4.492 |
| Nr-ar | 0 |
| Nr-ar-lbd | 0.011 |
| Nr-ahr | 0.001 |
| Nr-aromatase | 0.184 |
| Nr-er | 0.183 |
| Nr-er-lbd | 0.016 |
| Nr-ppar-gamma | 0.325 |
| Sr-are | 0.695 |
| Sr-atad5 | 0.006 |
| Sr-hse | 0.959 |
| Sr-mmp | 0.526 |
| Sr-p53 | 0.029 |
| Vol | 401.972 |
| Dense | 0.822 |
| Flex | 3.4 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.2 |
| Synth | 2.955 |
| Fsp3 | 0.565 |
| Mce-18 | 0 |
| Natural product-likeness | 0.649 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Accepted |
| Goldentriangle | Accepted |