| General Information | |
|---|---|
| ZINC ID | ZINC000013490261 |
| Molecular Weight (Da) | 323 |
| SMILES | CCCCC/C=CC/C=CCCCCCCCC(=O)CCCO |
| Molecular Formula | C21O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 103.226 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 17 |
| Heavy Atoms | 23 |
| LogP | 6.274 |
| Activity (Ki) in nM | 2089.3 |
| Polar Surface Area (PSA) | 37.3 |
| 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 | 0.783 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 0 |
| Fraction csp3 | 0.76 |
| Ilogp | 4.15 |
| Xlogp3 | 6.72 |
| Wlogp | 6.14 |
| Mlogp | 4.87 |
| Silicos-it log p | 4.65 |
| Consensus log p | 5.53 |
| Esol log s | -6.83 |
| Esol solubility (mg/ml) | 0.0000713 |
| Esol solubility (mol/l) | 0.00000014 |
| Esol class | Poorly sol |
| Ali log s | -7.55 |
| Ali solubility (mg/ml) | 0.0000136 |
| Ali solubility (mol/l) | 0.00000002 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.02 |
| Silicos-it solubility (mg/ml) | 0.00000466 |
| Silicos-it solubility (mol/l) | 9.57E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.5 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 3 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 2 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 5.58 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.655 |
| Logd | 3.69 |
| Logp | 3.801 |
| F (20%) | 1 |
| F (30%) | 1 |
| Mdck | - |
| Ppb | 96.36% |
| Vdss | 1.711 |
| Fu | 1.25% |
| Cyp1a2-inh | 0.286 |
| Cyp1a2-sub | 0.503 |
| Cyp2c19-inh | 0.227 |
| Cyp2c19-sub | 0.058 |
| Cl | 6.769 |
| T12 | 0.938 |
| H-ht | 0.24 |
| Dili | 0.024 |
| Roa | 0.041 |
| Fdamdd | 0.184 |
| Skinsen | 0.95 |
| Ec | 0.094 |
| Ei | 0.749 |
| Respiratory | 0.654 |
| Bcf | 1.172 |
| Igc50 | 5.119 |
| Lc50 | 3.255 |
| Lc50dm | 3.88 |
| Nr-ar | 0.002 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.014 |
| Nr-aromatase | 0.342 |
| Nr-er | 0.278 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.979 |
| Sr-are | 0.371 |
| Sr-atad5 | 0.005 |
| Sr-hse | 0.913 |
| Sr-mmp | 0.762 |
| Sr-p53 | 0.431 |
| Vol | 381.443 |
| Dense | 0.845 |
| Flex | 5.667 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.258 |
| Synth | 2.52 |
| Fsp3 | 0.762 |
| Mce-18 | 0 |
| Natural product-likeness | 1.301 |
| Alarm nmr | 0 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Accepted |
| Goldentriangle | Accepted |