| General Information | |
|---|---|
| ZINC ID | ZINC000013797912 |
| Molecular Weight (Da) | 347 |
| SMILES | CCCCC/C=CC/C=CC/C=CC/C=CCCCCOCCCC |
| Molecular Formula | C24O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 118.841 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 18 |
| Heavy Atoms | 25 |
| LogP | 8.229 |
| Activity (Ki) in nM | 1698.24 |
| 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 | 0.99782031 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 0 |
| Fraction csp3 | 0.67 |
| Ilogp | 3.46 |
| Xlogp3 | 4.9 |
| Wlogp | 7.95 |
| Mlogp | 3.56 |
| Silicos-it log p | 4.56 |
| Consensus log p | 4.34 |
| Esol log s | -5.6 |
| Esol solubility (mg/ml) | 0.00107 |
| Esol solubility (mol/l) | 0.00000253 |
| Esol class | Moderately |
| Ali log s | -6.14 |
| Ali solubility (mg/ml) | 0.000309 |
| Ali solubility (mol/l) | 0.00000073 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.95 |
| Silicos-it solubility (mg/ml) | 0.00000477 |
| Silicos-it solubility (mol/l) | 1.13E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.4 |
| 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 | 3.93 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.848 |
| Logd | 4.452 |
| Logp | 4.707 |
| F (20%) | 1 |
| F (30%) | 1 |
| Mdck | - |
| Ppb | 99.93% |
| Vdss | 3.439 |
| Fu | 1.06% |
| Cyp1a2-inh | 0.173 |
| Cyp1a2-sub | 0.668 |
| Cyp2c19-inh | 0.423 |
| Cyp2c19-sub | 0.105 |
| Cl | 4.208 |
| T12 | 0.914 |
| H-ht | 0.398 |
| Dili | 0.006 |
| Roa | 0.006 |
| Fdamdd | 0.135 |
| Skinsen | 0.976 |
| Ec | 0.139 |
| Ei | 0.845 |
| Respiratory | 0.836 |
| Bcf | 1.385 |
| Igc50 | 5.476 |
| Lc50 | 2.471 |
| Lc50dm | 4.46 |
| Nr-ar | 0 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.001 |
| Nr-aromatase | 0.541 |
| Nr-er | 0.247 |
| Nr-er-lbd | 0.011 |
| Nr-ppar-gamma | 0.235 |
| Sr-are | 0.647 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.962 |
| Sr-mmp | 0.665 |
| Sr-p53 | 0.014 |
| Vol | 421.904 |
| Dense | 0.821 |
| 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 | - |
| Toxicophores | 0 |
| Qed | 0.181 |
| Synth | 2.721 |
| Fsp3 | 0.667 |
| Mce-18 | 0 |
| Natural product-likeness | 0.594 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |