| General Information | |
|---|---|
| ZINC ID | ZINC000013797889 |
| Molecular Weight (Da) | 305 |
| SMILES | CCCCC/C=CC/C=CC/C=CC/C=CCCCCOC |
| Molecular Formula | C21O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 104.968 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 15 |
| Heavy Atoms | 22 |
| LogP | 6.9 |
| Activity (Ki) in nM | 4265.8 |
| 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 | 0.8472414 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 0 |
| Fraction csp3 | 0.62 |
| Ilogp | 4.99 |
| Xlogp3 | 7.83 |
| Wlogp | 6.78 |
| Mlogp | 3.92 |
| Silicos-it log p | 6.93 |
| Consensus log p | 6.02 |
| Esol log s | -6.17 |
| Esol solubility (mg/ml) | 0.00027 |
| Esol solubility (mol/l) | 0.00000066 |
| Esol class | Poorly sol |
| Ali log s | -8.91 |
| Ali solubility (mg/ml) | 0.0000005 |
| Ali solubility (mol/l) | 1.24E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.15 |
| Silicos-it solubility (mg/ml) | 0.00000284 |
| Silicos-it solubility (mol/l) | 7.03E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.2 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| Veber number of violations | 1 |
| 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 | 3 |
| Synthetic accessibility | 3.2 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.902 |
| Logd | 3.532 |
| Logp | 3.273 |
| F (20%) | 1 |
| F (30%) | 1 |
| Mdck | - |
| Ppb | 98.99% |
| Vdss | 3.061 |
| Fu | 1.47% |
| Cyp1a2-inh | 0.316 |
| Cyp1a2-sub | 0.924 |
| Cyp2c19-inh | 0.445 |
| Cyp2c19-sub | 0.268 |
| Cl | 3.8 |
| T12 | 0.908 |
| H-ht | 0.375 |
| Dili | 0.006 |
| Roa | 0.004 |
| Fdamdd | 0.219 |
| Skinsen | 0.973 |
| Ec | 0.137 |
| Ei | 0.749 |
| Respiratory | 0.879 |
| Bcf | 1.817 |
| Igc50 | 5.287 |
| Lc50 | 2.833 |
| Lc50dm | 4.193 |
| Nr-ar | 0 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.001 |
| Nr-aromatase | 0.297 |
| Nr-er | 0.139 |
| Nr-er-lbd | 0.018 |
| Nr-ppar-gamma | 0.261 |
| Sr-are | 0.592 |
| Sr-atad5 | 0.006 |
| Sr-hse | 0.951 |
| Sr-mmp | 0.447 |
| Sr-p53 | 0.034 |
| Vol | 370.017 |
| Dense | 0.822 |
| Flex | 3.75 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.239 |
| Synth | 2.766 |
| Fsp3 | 0.619 |
| Mce-18 | 0 |
| Natural product-likeness | 0.752 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Accepted |
| Goldentriangle | Accepted |