| General Information | |
|---|---|
| ZINC ID | ZINC000073170229 |
| Molecular Weight (Da) | 397 |
| SMILES | CCCCCc1cc(O)cc(OCCCCCCCC(=O)OC(CO)CO)c1 |
| Molecular Formula | C22O6 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 108.627 |
| HBA | 6 |
| HBD | 3 |
| Rotatable Bonds | 17 |
| Heavy Atoms | 28 |
| LogP | 4.908 |
| Activity (Ki) in nM | 7943.282 |
| Polar Surface Area (PSA) | 96.22 |
| 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 | 0 |
| Glucocorticoid receptor binding | - |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 0.77170938 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.68 |
| Ilogp | 4.04 |
| Xlogp3 | 4.64 |
| Wlogp | 3.74 |
| Mlogp | 2.44 |
| Silicos-it log p | 5.12 |
| Consensus log p | 4 |
| Esol log s | -4.26 |
| Esol solubility (mg/ml) | 0.0219 |
| Esol solubility (mol/l) | 0.0000552 |
| Esol class | Moderately |
| Ali log s | -6.39 |
| Ali solubility (mg/ml) | 0.000163 |
| Ali solubility (mol/l) | 0.00000041 |
| Ali class | Poorly sol |
| Silicos-it logsw | -5.72 |
| Silicos-it solubility (mg/ml) | 0.000747 |
| Silicos-it solubility (mol/l) | 0.00000188 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.42 |
| 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 | 3.45 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.196 |
| Logd | 3.659 |
| Logp | 4.547 |
| F (20%) | 0.996 |
| F (30%) | 0.993 |
| Mdck | 4.48E-05 |
| Ppb | 0.9317 |
| Vdss | 0.584 |
| Fu | 0.0427 |
| Cyp1a2-inh | 0.601 |
| Cyp1a2-sub | 0.147 |
| Cyp2c19-inh | 0.297 |
| Cyp2c19-sub | 0.058 |
| Cl | 10.717 |
| T12 | 0.929 |
| H-ht | 0.061 |
| Dili | 0.037 |
| Roa | 0.01 |
| Fdamdd | 0.062 |
| Skinsen | 0.912 |
| Ec | 0.003 |
| Ei | 0.083 |
| Respiratory | 0.03 |
| Bcf | 0.803 |
| Igc50 | 4.959 |
| Lc50 | 4.768 |
| Lc50dm | 3.793 |
| Nr-ar | 0.584 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.159 |
| Nr-aromatase | 0.563 |
| Nr-er | 0.492 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.832 |
| Sr-are | 0.212 |
| Sr-atad5 | 0.01 |
| Sr-hse | 0.82 |
| Sr-mmp | 0.93 |
| Sr-p53 | 0.842 |
| Vol | 422.707 |
| Dense | 0.937 |
| Flex | 2.429 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 0.291 |
| Synth | 2.422 |
| Fsp3 | 0.682 |
| Mce-18 | 8 |
| Natural product-likeness | 0.794 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |