| General Information | |
|---|---|
| ZINC ID | ZINC000013797919 |
| Molecular Weight (Da) | 329 |
| SMILES | C#CCOCCCC/C=CC/C=CC/C=CC/C=CCCCCC |
| Molecular Formula | C23O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 109.624 |
| HBA | 1 |
| HBD | 1 |
| Rotatable Bonds | 17 |
| Heavy Atoms | 24 |
| LogP | 8.092 |
| Activity (Ki) in nM | 1584.89 |
| 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 | 1.22033929 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 0 |
| Fraction csp3 | 0.57 |
| Ilogp | 2.49 |
| Xlogp3 | 1.61 |
| Wlogp | 6.86 |
| Mlogp | 0.78 |
| Silicos-it log p | 1.91 |
| Consensus log p | 1.89 |
| Esol log s | -3.24 |
| Esol solubility (mg/ml) | 0.22 |
| Esol solubility (mol/l) | 0.000572 |
| Esol class | Soluble |
| Ali log s | -3.49 |
| Ali solubility (mg/ml) | 0.125 |
| Ali solubility (mol/l) | 0.000326 |
| Ali class | Soluble |
| Silicos-it logsw | -5.43 |
| Silicos-it solubility (mg/ml) | 0.00142 |
| Silicos-it solubility (mol/l) | 0.00000369 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.51 |
| 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 | 1 |
| Synthetic accessibility | 3.06 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.083 |
| Logd | 3.94 |
| Logp | 3.476 |
| F (20%) | 1 |
| F (30%) | 1 |
| Mdck | - |
| Ppb | 99.44% |
| Vdss | 2.777 |
| Fu | 2.17% |
| Cyp1a2-inh | 0.402 |
| Cyp1a2-sub | 0.818 |
| Cyp2c19-inh | 0.724 |
| Cyp2c19-sub | 0.611 |
| Cl | 3.641 |
| T12 | 0.924 |
| H-ht | 0.497 |
| Dili | 0.005 |
| Roa | 0.003 |
| Fdamdd | 0.625 |
| Skinsen | 0.973 |
| Ec | 0.112 |
| Ei | 0.861 |
| Respiratory | 0.925 |
| Bcf | 1.523 |
| Igc50 | 5.302 |
| Lc50 | 3.222 |
| Lc50dm | 4.416 |
| Nr-ar | 0 |
| Nr-ar-lbd | 0.007 |
| Nr-ahr | 0.001 |
| Nr-aromatase | 0.471 |
| Nr-er | 0.198 |
| Nr-er-lbd | 0.013 |
| Nr-ppar-gamma | 0.478 |
| Sr-are | 0.831 |
| Sr-atad5 | 0.008 |
| Sr-hse | 0.947 |
| Sr-mmp | 0.519 |
| Sr-p53 | 0.061 |
| Vol | 399.336 |
| Dense | 0.822 |
| Flex | 3.2 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.172 |
| Synth | 3.043 |
| Fsp3 | 0.565 |
| Mce-18 | 0 |
| Natural product-likeness | 0.452 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Accepted |
| Goldentriangle | Accepted |