| General Information | |
|---|---|
| ZINC ID | ZINC000073166438 |
| Molecular Weight (Da) | 369 |
| SMILES | CCCCCCc1ccc(OCCCCCCOC(CO)CO)cc1O |
| Molecular Formula | C21O5 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 104.271 |
| HBA | 5 |
| HBD | 3 |
| Rotatable Bonds | 16 |
| Heavy Atoms | 26 |
| LogP | 4.687 |
| Activity (Ki) in nM | 1122.018 |
| Polar Surface Area (PSA) | 79.15 |
| 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 | 0.80720472 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.71 |
| Ilogp | 4.21 |
| Xlogp3 | 3.76 |
| Wlogp | 3.82 |
| Mlogp | 2.32 |
| Silicos-it log p | 5.12 |
| Consensus log p | 3.85 |
| Esol log s | -3.61 |
| Esol solubility (mg/ml) | 9.08E-02 |
| Esol solubility (mol/l) | 2.46E-04 |
| Esol class | Soluble |
| Ali log s | -5.12 |
| Ali solubility (mg/ml) | 2.83E-03 |
| Ali solubility (mol/l) | 7.67E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -5.8 |
| Silicos-it solubility (mg/ml) | 5.85E-04 |
| Silicos-it solubility (mol/l) | 1.59E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.88 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 1 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 3.38 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.819 |
| Logd | 3.611 |
| Logp | 4.519 |
| F (20%) | 0.967 |
| F (30%) | 0.857 |
| Mdck | 2.90E-05 |
| Ppb | 0.9546 |
| Vdss | 1.377 |
| Fu | 0.0279 |
| Cyp1a2-inh | 0.368 |
| Cyp1a2-sub | 0.228 |
| Cyp2c19-inh | 0.382 |
| Cyp2c19-sub | 0.062 |
| Cl | 9.975 |
| T12 | 0.685 |
| H-ht | 0.04 |
| Dili | 0.028 |
| Roa | 0.07 |
| Fdamdd | 0.01 |
| Skinsen | 0.938 |
| Ec | 0.003 |
| Ei | 0.256 |
| Respiratory | 0.024 |
| Bcf | 1.125 |
| Igc50 | 5.056 |
| Lc50 | 5.106 |
| Lc50dm | 4.084 |
| Nr-ar | 0.017 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.445 |
| Nr-aromatase | 0.935 |
| Nr-er | 0.45 |
| Nr-er-lbd | 0.043 |
| Nr-ppar-gamma | 0.441 |
| Sr-are | 0.549 |
| Sr-atad5 | 0.022 |
| Sr-hse | 0.871 |
| Sr-mmp | 0.944 |
| Sr-p53 | 0.74 |
| Vol | 399.257 |
| Dense | 0.922 |
| Flex | 6 |
| Nstereo | 2.667 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 2 |
| Qed | 1 |
| Synth | 0.387 |
| Fsp3 | 2.375 |
| Mce-18 | 0.714 |
| Natural product-likeness | 7 |
| Alarm nmr | 0.55 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Accepted |
| Goldentriangle | Rejected |