| General Information | |
|---|---|
| ZINC ID | ZINC000073159566 |
| Molecular Weight (Da) | 411 |
| SMILES | CCCCCCC(C)(C)c1cc(O)cc(OCCCCCCOC(CO)CO)c1 |
| Molecular Formula | C24O5 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 117.896 |
| HBA | 5 |
| HBD | 3 |
| Rotatable Bonds | 17 |
| Heavy Atoms | 29 |
| LogP | 5.601 |
| Activity (Ki) in nM | 190.546 |
| 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 | 0 |
| Glucocorticoid receptor binding | - |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 0.84560048 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.75 |
| Ilogp | 3.79 |
| Xlogp3 | 5.9 |
| Wlogp | 4.95 |
| Mlogp | 2.96 |
| Silicos-it log p | 6.07 |
| Consensus log p | 4.73 |
| Esol log s | -5.13 |
| Esol solubility (mg/ml) | 0.00302 |
| Esol solubility (mol/l) | 0.00000735 |
| Esol class | Moderately |
| Ali log s | -7.34 |
| Ali solubility (mg/ml) | 0.000019 |
| Ali solubility (mol/l) | 4.62E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.59 |
| Silicos-it solubility (mg/ml) | 0.000106 |
| Silicos-it solubility (mol/l) | 0.00000025 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.62 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| 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 | 3.74 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.216 |
| Logd | 4.08 |
| Logp | 5.944 |
| F (20%) | 0.999 |
| F (30%) | 0.107 |
| Mdck | 2.10E-05 |
| Ppb | 0.9647 |
| Vdss | 1.21 |
| Fu | 0.0275 |
| Cyp1a2-inh | 0.233 |
| Cyp1a2-sub | 0.358 |
| Cyp2c19-inh | 0.319 |
| Cyp2c19-sub | 0.068 |
| Cl | 8.88 |
| T12 | 0.365 |
| H-ht | 0.049 |
| Dili | 0.015 |
| Roa | 0.044 |
| Fdamdd | 0.029 |
| Skinsen | 0.948 |
| Ec | 0.004 |
| Ei | 0.491 |
| Respiratory | 0.053 |
| Bcf | 1.412 |
| Igc50 | 5.19 |
| Lc50 | 5.336 |
| Lc50dm | 4.27 |
| Nr-ar | 0.011 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.04 |
| Nr-aromatase | 0.844 |
| Nr-er | 0.755 |
| Nr-er-lbd | 0.032 |
| Nr-ppar-gamma | 0.023 |
| Sr-are | 0.555 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.824 |
| Sr-mmp | 0.97 |
| Sr-p53 | 0.268 |
| Vol | 451.145 |
| Dense | 0.909 |
| Flex | 2.833 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 2 |
| Toxicophores | 1 |
| Qed | 0.317 |
| Synth | 2.662 |
| Fsp3 | 0.75 |
| Mce-18 | 10 |
| Natural product-likeness | 0.589 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 2 |
| Gsk | Rejected |
| Goldentriangle | Accepted |