| General Information | |
|---|---|
| ZINC ID | ZINC000073403419 |
| Molecular Weight (Da) | 439 |
| SMILES | CCCCCc1cc(O)cc(OCCCCCCCCCCCCOC(CO)CO)c1 |
| Molecular Formula | C26O5 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 127.276 |
| HBA | 5 |
| HBD | 3 |
| Rotatable Bonds | 21 |
| Heavy Atoms | 31 |
| LogP | 6.968 |
| Activity (Ki) in nM | 3801.89 |
| 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 | 0.78322374 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.77 |
| Ilogp | 5.54 |
| Xlogp3 | 7.19 |
| Wlogp | 5.77 |
| Mlogp | 3.37 |
| Silicos-it log p | 7.25 |
| Consensus log p | 5.83 |
| Esol log s | -5.85 |
| Esol solubility (mg/ml) | 0.000625 |
| Esol solubility (mol/l) | 0.00000142 |
| Esol class | Moderately |
| Ali log s | -8.67 |
| Ali solubility (mg/ml) | 0.00000092 |
| Ali solubility (mol/l) | 2.12E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.76 |
| Silicos-it solubility (mg/ml) | 0.00000761 |
| Silicos-it solubility (mol/l) | 1.73E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.87 |
| 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 | 3.98 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.38 |
| Logd | 4.128 |
| Logp | 6.907 |
| F (20%) | 0.905 |
| F (30%) | 0.969 |
| Mdck | - |
| Ppb | 97.70% |
| Vdss | 1.249 |
| Fu | 0.94% |
| Cyp1a2-inh | 0.221 |
| Cyp1a2-sub | 0.166 |
| Cyp2c19-inh | 0.431 |
| Cyp2c19-sub | 0.051 |
| Cl | 8.23 |
| T12 | 0.517 |
| H-ht | 0.047 |
| Dili | 0.018 |
| Roa | 0.034 |
| Fdamdd | 0.027 |
| Skinsen | 0.96 |
| Ec | 0.004 |
| Ei | 0.477 |
| Respiratory | 0.052 |
| Bcf | 1.548 |
| Igc50 | 5.539 |
| Lc50 | 5.068 |
| Lc50dm | 4.366 |
| Nr-ar | 0.01 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.171 |
| Nr-aromatase | 0.564 |
| Nr-er | 0.617 |
| Nr-er-lbd | 0.013 |
| Nr-ppar-gamma | 0.417 |
| Sr-are | 0.585 |
| Sr-atad5 | 0.013 |
| Sr-hse | 0.892 |
| Sr-mmp | 0.966 |
| Sr-p53 | 0.321 |
| Vol | 485.737 |
| Dense | 0.902 |
| Flex | 3.5 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.212 |
| Synth | 2.49 |
| Fsp3 | 0.769 |
| Mce-18 | 7 |
| Natural product-likeness | 0.584 |
| Alarm nmr | 1 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |