| General Information | |
|---|---|
| ZINC ID | ZINC000073159877 |
| Molecular Weight (Da) | 411 |
| SMILES | CCCCCCc1ccc(O)cc1OCCCCCCCC(=O)OC(CO)CO |
| 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 | 1819.701 |
| 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 | 0.66413664 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.7 |
| Ilogp | 3.28 |
| Xlogp3 | 5.18 |
| Wlogp | 4.13 |
| Mlogp | 2.66 |
| Silicos-it log p | 5.54 |
| Consensus log p | 4.16 |
| Esol log s | -4.61 |
| Esol solubility (mg/ml) | 0.00999 |
| Esol solubility (mol/l) | 0.0000243 |
| Esol class | Moderately |
| Ali log s | -6.95 |
| Ali solubility (mg/ml) | 0.0000464 |
| Ali solubility (mol/l) | 0.00000011 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.12 |
| Silicos-it solubility (mg/ml) | 0.000314 |
| Silicos-it solubility (mol/l) | 0.00000076 |
| 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 | 3.64 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.155 |
| Logd | 3.833 |
| Logp | 4.897 |
| F (20%) | 0.996 |
| F (30%) | 0.979 |
| Mdck | 3.37E-05 |
| Ppb | 0.951 |
| Vdss | 0.664 |
| Fu | 0.0204 |
| Cyp1a2-inh | 0.507 |
| Cyp1a2-sub | 0.156 |
| Cyp2c19-inh | 0.276 |
| Cyp2c19-sub | 0.058 |
| Cl | 10.428 |
| T12 | 0.9 |
| H-ht | 0.029 |
| Dili | 0.038 |
| Roa | 0.017 |
| Fdamdd | 0.013 |
| Skinsen | 0.901 |
| Ec | 0.003 |
| Ei | 0.065 |
| Respiratory | 0.031 |
| Bcf | 0.918 |
| Igc50 | 5.113 |
| Lc50 | 5.015 |
| Lc50dm | 4.047 |
| Nr-ar | 0.767 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.148 |
| Nr-aromatase | 0.832 |
| Nr-er | 0.452 |
| Nr-er-lbd | 0.011 |
| Nr-ppar-gamma | 0.854 |
| Sr-are | 0.361 |
| Sr-atad5 | 0.008 |
| Sr-hse | 0.831 |
| Sr-mmp | 0.907 |
| Sr-p53 | 0.637 |
| Vol | 440.003 |
| Dense | 0.932 |
| Flex | 2.571 |
| 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 | 0.264 |
| Synth | 2.418 |
| Fsp3 | 0.696 |
| Mce-18 | 8 |
| Natural product-likeness | 0.755 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |