| General Information | |
|---|---|
| ZINC ID | ZINC000073165893 |
| Molecular Weight (Da) | 453 |
| SMILES | CCCCCCc1ccc(OCCCCCCCCCCC(=O)OC(CO)CO)cc1O |
| Molecular Formula | C26O6 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 127.031 |
| HBA | 6 |
| HBD | 3 |
| Rotatable Bonds | 21 |
| Heavy Atoms | 32 |
| LogP | 6.733 |
| 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 | |
| Glucocorticoid receptor binding | - |
| Thyroid receptor binding | - |
| Androgen receptor binding | + |
| Plasma protein binding | 0.70785057 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.73 |
| Ilogp | 5.32 |
| Xlogp3 | 6.8 |
| Wlogp | 5.3 |
| Mlogp | 3.28 |
| Silicos-it log p | 6.82 |
| Consensus log p | 5.5 |
| Esol log s | -5.68 |
| Esol solubility (mg/ml) | 9.39E-04 |
| Esol solubility (mol/l) | 2.07E-06 |
| Esol class | Moderately |
| Ali log s | -8.63 |
| Ali solubility (mg/ml) | 1.07E-06 |
| Ali solubility (mol/l) | 2.35E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.29 |
| Silicos-it solubility (mg/ml) | 2.31E-05 |
| Silicos-it solubility (mol/l) | 5.11E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.23 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 2 |
| Veber number of violations | 1 |
| Egan number of violations | 0 |
| Muegge number of violations | 2 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 3.92 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.619 |
| Logd | 4.081 |
| Logp | 6.391 |
| F (20%) | 0.995 |
| F (30%) | 0.995 |
| Mdck | 2.99E-05 |
| Ppb | 0.9739 |
| Vdss | 0.849 |
| Fu | 0.0111 |
| Cyp1a2-inh | 0.291 |
| Cyp1a2-sub | 0.176 |
| Cyp2c19-inh | 0.378 |
| Cyp2c19-sub | 0.05 |
| Cl | 8.778 |
| T12 | 0.764 |
| H-ht | 0.037 |
| Dili | 0.043 |
| Roa | 0.019 |
| Fdamdd | 0.017 |
| Skinsen | 0.939 |
| Ec | 0.003 |
| Ei | 0.053 |
| Respiratory | 0.067 |
| Bcf | 1.191 |
| Igc50 | 5.466 |
| Lc50 | 4.675 |
| Lc50dm | 4.699 |
| Nr-ar | 0.587 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.142 |
| Nr-aromatase | 0.761 |
| Nr-er | 0.416 |
| Nr-er-lbd | 0.009 |
| Nr-ppar-gamma | 0.959 |
| Sr-are | 0.51 |
| Sr-atad5 | 0.006 |
| Sr-hse | 0.901 |
| Sr-mmp | 0.936 |
| Sr-p53 | 0.816 |
| Vol | 491.891 |
| Dense | 0.92 |
| Flex | 7 |
| Nstereo | 3 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 1 |
| Synth | 0.183 |
| Fsp3 | 2.45 |
| Mce-18 | 0.731 |
| Natural product-likeness | 8 |
| Alarm nmr | 0.576 |
| Bms | 1 |
| Chelating | 1 |
| Pfizer | 1 |
| Gsk | Accepted |
| Goldentriangle | Rejected |