| General Information | |
|---|---|
| ZINC ID | ZINC000013797895 |
| Molecular Weight (Da) | 333 |
| SMILES | CCCCC/C=CC/C=CC/C=CC/C=CCCCCOC(C)C |
| Molecular Formula | C23O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 114.134 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 16 |
| Heavy Atoms | 24 |
| LogP | 7.626 |
| Activity (Ki) in nM | 870.964 |
| 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 | 1.00099861 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 0 |
| Fraction csp3 | 0.65 |
| Ilogp | 3.69 |
| Xlogp3 | 4.94 |
| Wlogp | 7.56 |
| Mlogp | 3.52 |
| Silicos-it log p | 5.86 |
| Consensus log p | 4.3 |
| Esol log s | -5.95 |
| Esol solubility (mg/ml) | 0.000525 |
| Esol solubility (mol/l) | 0.00000113 |
| Esol class | Moderately |
| Ali log s | -6.03 |
| Ali solubility (mg/ml) | 0.000435 |
| Ali solubility (mol/l) | 0.00000093 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.51 |
| Silicos-it solubility (mg/ml) | 0.0000142 |
| Silicos-it solubility (mol/l) | 3.05E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.64 |
| 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 | 2 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 2.63 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.985 |
| Logd | 4.166 |
| Logp | 4.084 |
| F (20%) | 1 |
| F (30%) | 1 |
| Mdck | - |
| Ppb | 99.46% |
| Vdss | 3.27 |
| Fu | 1.05% |
| Cyp1a2-inh | 0.171 |
| Cyp1a2-sub | 0.893 |
| Cyp2c19-inh | 0.438 |
| Cyp2c19-sub | 0.428 |
| Cl | 3.864 |
| T12 | 0.922 |
| H-ht | 0.456 |
| Dili | 0.012 |
| Roa | 0.004 |
| Fdamdd | 0.14 |
| Skinsen | 0.966 |
| Ec | 0.031 |
| Ei | 0.484 |
| Respiratory | 0.92 |
| Bcf | 1.927 |
| Igc50 | 5.318 |
| Lc50 | 2.792 |
| Lc50dm | 4.138 |
| Nr-ar | 0 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.001 |
| Nr-aromatase | 0.061 |
| Nr-er | 0.197 |
| Nr-er-lbd | 0.015 |
| Nr-ppar-gamma | 0.126 |
| Sr-are | 0.566 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.949 |
| Sr-mmp | 0.513 |
| Sr-p53 | 0.009 |
| Vol | 404.609 |
| Dense | 0.821 |
| Flex | 4 |
| 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 | 0.209 |
| Synth | 2.843 |
| Fsp3 | 0.652 |
| Mce-18 | 0 |
| Natural product-likeness | 0.494 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |