| General Information | |
|---|---|
| ZINC ID | ZINC000013765606 |
| Molecular Weight (Da) | 340 |
| SMILES | CCCCCc1cc(O)c2c(c1)OC(C)(C)c1ccc(C(=O)O)cc1-2 |
| Molecular Formula | C21O4 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 97.166 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 25 |
| LogP | 5.316 |
| Activity (Ki) in nM | 602.56 |
| Polar Surface Area (PSA) | 66.76 |
| 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 | 1.21307349 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.38 |
| Ilogp | 3.37 |
| Xlogp3 | 5.27 |
| Wlogp | 5.01 |
| Mlogp | 3.5 |
| Silicos-it log p | 5.08 |
| Consensus log p | 4.45 |
| Esol log s | -5.3 |
| Esol solubility (mg/ml) | 0.00172 |
| Esol solubility (mol/l) | 0.00000506 |
| Esol class | Moderately |
| Ali log s | -6.42 |
| Ali solubility (mg/ml) | 0.000129 |
| Ali solubility (mol/l) | 0.00000037 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.46 |
| Silicos-it solubility (mg/ml) | 0.000117 |
| Silicos-it solubility (mol/l) | 0.00000034 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.63 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.85 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 1 |
| Synthetic accessibility | 3.36 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.748 |
| Logd | 4.035 |
| Logp | 5.94 |
| F (20%) | 0.041 |
| F (30%) | 0.022 |
| Mdck | - |
| Ppb | 99.52% |
| Vdss | 0.239 |
| Fu | 0.78% |
| Cyp1a2-inh | 0.483 |
| Cyp1a2-sub | 0.613 |
| Cyp2c19-inh | 0.125 |
| Cyp2c19-sub | 0.063 |
| Cl | 1.231 |
| T12 | 0.37 |
| H-ht | 0.499 |
| Dili | 0.981 |
| Roa | 0.101 |
| Fdamdd | 0.082 |
| Skinsen | 0.044 |
| Ec | 0.003 |
| Ei | 0.027 |
| Respiratory | 0.454 |
| Bcf | 0.451 |
| Igc50 | 4.279 |
| Lc50 | 5.518 |
| Lc50dm | 4.185 |
| Nr-ar | 0.321 |
| Nr-ar-lbd | 0.012 |
| Nr-ahr | 0.866 |
| Nr-aromatase | 0.455 |
| Nr-er | 0.701 |
| Nr-er-lbd | 0.405 |
| Nr-ppar-gamma | 0.98 |
| Sr-are | 0.717 |
| Sr-atad5 | 0.021 |
| Sr-hse | 0.835 |
| Sr-mmp | 0.932 |
| Sr-p53 | 0.737 |
| Vol | 362.808 |
| Dense | 0.938 |
| Flex | 0.294 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.742 |
| Synth | 2.495 |
| Fsp3 | 0.381 |
| Mce-18 | 41.379 |
| Natural product-likeness | 1.191 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |