| General Information | |
|---|---|
| ZINC ID | ZINC000013765608 |
| Molecular Weight (Da) | 397 |
| SMILES | CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)c1ccc(C(=O)O)cc1-2 |
| Molecular Formula | C25O4 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 115.391 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 29 |
| LogP | 6.686 |
| Activity (Ki) in nM | 2.3988 |
| 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 | 1.142 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.48 |
| Ilogp | 4 |
| Xlogp3 | 7.23 |
| Wlogp | 6.52 |
| Mlogp | 4.35 |
| Silicos-it log p | 6.38 |
| Consensus log p | 5.7 |
| Esol log s | -6.7 |
| Esol solubility (mg/ml) | 0.0000796 |
| Esol solubility (mol/l) | 0.0000002 |
| Esol class | Poorly sol |
| Ali log s | -8.46 |
| Ali solubility (mg/ml) | 0.00000139 |
| Ali solubility (mol/l) | 3.50E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.65 |
| Silicos-it solubility (mg/ml) | 0.00000892 |
| Silicos-it solubility (mol/l) | 2.25E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.59 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.85 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.82 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.322 |
| Logd | 4.78 |
| Logp | 7.511 |
| F (20%) | 0.931 |
| F (30%) | 0.886 |
| Mdck | - |
| Ppb | 100.26% |
| Vdss | 0.565 |
| Fu | 1.17% |
| Cyp1a2-inh | 0.334 |
| Cyp1a2-sub | 0.674 |
| Cyp2c19-inh | 0.174 |
| Cyp2c19-sub | 0.068 |
| Cl | 1.139 |
| T12 | 0.097 |
| H-ht | 0.261 |
| Dili | 0.978 |
| Roa | 0.113 |
| Fdamdd | 0.226 |
| Skinsen | 0.046 |
| Ec | 0.003 |
| Ei | 0.033 |
| Respiratory | 0.813 |
| Bcf | 0.705 |
| Igc50 | 4.922 |
| Lc50 | 5.822 |
| Lc50dm | 4.766 |
| Nr-ar | 0.441 |
| Nr-ar-lbd | 0.009 |
| Nr-ahr | 0.583 |
| Nr-aromatase | 0.911 |
| Nr-er | 0.782 |
| Nr-er-lbd | 0.806 |
| Nr-ppar-gamma | 0.981 |
| Sr-are | 0.845 |
| Sr-atad5 | 0.01 |
| Sr-hse | 0.852 |
| Sr-mmp | 0.974 |
| Sr-p53 | 0.87 |
| Vol | 431.992 |
| Dense | 0.917 |
| Flex | 0.412 |
| 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 | 0.515 |
| Synth | 2.741 |
| Fsp3 | 0.48 |
| Mce-18 | 47.243 |
| Natural product-likeness | 0.953 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |