| General Information | |
|---|---|
| ZINC ID | ZINC000073159876 |
| Molecular Weight (Da) | 411 |
| SMILES | CCCCCCc1ccc(OCCCCCCCC(=O)OC(CO)CO)cc1O |
| Molecular Formula | C23O6 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 113.228 |
| HBA | 6 |
| HBD | 3 |
| Rotatable Bonds | 18 |
| Heavy Atoms | 29 |
| LogP | 5.365 |
| 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 | 0.71978426 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.7 |
| Ilogp | 4.36 |
| Xlogp3 | 5.18 |
| Wlogp | 4.13 |
| Mlogp | 2.66 |
| Silicos-it log p | 5.54 |
| Consensus log p | 4.37 |
| Esol log s | -4.61 |
| Esol solubility (mg/ml) | 9.99E-03 |
| Esol solubility (mol/l) | 2.43E-05 |
| Esol class | Moderately |
| Ali log s | -6.95 |
| Ali solubility (mg/ml) | 4.64E-05 |
| Ali solubility (mol/l) | 1.13E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.12 |
| Silicos-it solubility (mg/ml) | 3.14E-04 |
| Silicos-it solubility (mol/l) | 7.64E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.13 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| 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 | 3.56 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.351 |
| Logd | 3.804 |
| Logp | 5.004 |
| F (20%) | 0.993 |
| F (30%) | 0.989 |
| Mdck | 3.55E-05 |
| Ppb | 0.9609 |
| Vdss | 0.606 |
| Fu | 0.0175 |
| Cyp1a2-inh | 0.44 |
| Cyp1a2-sub | 0.178 |
| Cyp2c19-inh | 0.324 |
| Cyp2c19-sub | 0.056 |
| Cl | 10.282 |
| T12 | 0.869 |
| H-ht | 0.044 |
| Dili | 0.047 |
| Roa | 0.017 |
| Fdamdd | 0.017 |
| Skinsen | 0.88 |
| Ec | 0.003 |
| Ei | 0.052 |
| Respiratory | 0.038 |
| Bcf | 0.965 |
| Igc50 | 5.142 |
| Lc50 | 5.067 |
| Lc50dm | 4.316 |
| Nr-ar | 0.674 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.214 |
| Nr-aromatase | 0.879 |
| Nr-er | 0.336 |
| Nr-er-lbd | 0.008 |
| Nr-ppar-gamma | 0.938 |
| Sr-are | 0.401 |
| Sr-atad5 | 0.008 |
| Sr-hse | 0.873 |
| Sr-mmp | 0.914 |
| Sr-p53 | 0.832 |
| Vol | 440.003 |
| Dense | 0.932 |
| Flex | 7 |
| Nstereo | 2.571 |
| 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 | 0.264 |
| Fsp3 | 2.395 |
| Mce-18 | 0.696 |
| Natural product-likeness | 8 |
| Alarm nmr | 0.636 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Accepted |
| Goldentriangle | Rejected |