| General Information | |
|---|---|
| ZINC ID | ZINC000073168859 |
| Molecular Weight (Da) | 495 |
| SMILES | CCCCCCC(C)(C)c1cc(O)cc(OCCCCCCCCCCC(=O)OC[C@@H](O)CO)c1 |
| Molecular Formula | C29O6 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 140.656 |
| HBA | 6 |
| HBD | 3 |
| Rotatable Bonds | 22 |
| Heavy Atoms | 35 |
| LogP | 7.647 |
| Activity (Ki) in nM | 309.03 |
| 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 | 0.74512392 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.76 |
| Ilogp | 5.46 |
| Xlogp3 | 8.22 |
| Wlogp | 6.43 |
| Mlogp | 3.88 |
| Silicos-it log p | 7.78 |
| Consensus log p | 6.35 |
| Esol log s | -6.76 |
| Esol solubility (mg/ml) | 8.58E-05 |
| Esol solubility (mol/l) | 1.74E-07 |
| Esol class | Poorly sol |
| Ali log s | -10.1 |
| Ali solubility (mg/ml) | 3.91E-08 |
| Ali solubility (mol/l) | 7.91E-11 |
| Ali class | Insoluble |
| Silicos-it logsw | -8.07 |
| Silicos-it solubility (mg/ml) | 4.21E-06 |
| Silicos-it solubility (mol/l) | 8.51E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.48 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 4 |
| Veber number of violations | 1 |
| Egan number of violations | 1 |
| 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 | 4.81 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.192 |
| Logd | 4.688 |
| Logp | 7.755 |
| F (20%) | 1 |
| F (30%) | 0.998 |
| Mdck | 1.97E-05 |
| Ppb | 0.9922 |
| Vdss | 0.681 |
| Fu | 0.0156 |
| Cyp1a2-inh | 0.265 |
| Cyp1a2-sub | 0.168 |
| Cyp2c19-inh | 0.425 |
| Cyp2c19-sub | 0.058 |
| Cl | 8.903 |
| T12 | 0.346 |
| H-ht | 0.044 |
| Dili | 0.014 |
| Roa | 0.017 |
| Fdamdd | 0.099 |
| Skinsen | 0.956 |
| Ec | 0.005 |
| Ei | 0.233 |
| Respiratory | 0.411 |
| Bcf | 1.426 |
| Igc50 | 5.7 |
| Lc50 | 4.085 |
| Lc50dm | 5.242 |
| Nr-ar | 0.066 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.112 |
| Nr-aromatase | 0.545 |
| Nr-er | 0.803 |
| Nr-er-lbd | 0.126 |
| Nr-ppar-gamma | 0.946 |
| Sr-are | 0.633 |
| Sr-atad5 | 0.009 |
| Sr-hse | 0.822 |
| Sr-mmp | 0.965 |
| Sr-p53 | 0.368 |
| Vol | 543.779 |
| Dense | 0.909 |
| Flex | 7 |
| Nstereo | 3.143 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 1 |
| Synth | 0.135 |
| Fsp3 | 3.08 |
| Mce-18 | 0.759 |
| Natural product-likeness | 22 |
| Alarm nmr | 0.59 |
| Bms | 1 |
| Chelating | 1 |
| Pfizer | 1 |
| Gsk | Accepted |
| Goldentriangle | Rejected |