| General Information | |
|---|---|
| ZINC ID | ZINC000001550867 |
| Molecular Weight (Da) | 354 |
| SMILES | CCCCCCC(C)(C)c1cc(O)c2c(c1)oc(=O)c1ccc(O)cc12 |
| Molecular Formula | C22O4 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 101.23 |
| HBA | 4 |
| HBD | 2 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 26 |
| LogP | 6.066 |
| Activity (Ki) in nM | 398.107 |
| Polar Surface Area (PSA) | 70.67 |
| 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 | 1.13699734 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 14 |
| Fraction csp3 | 0.41 |
| Ilogp | 3.42 |
| Xlogp3 | 6.71 |
| Wlogp | 5.61 |
| Mlogp | 3.83 |
| Silicos-it log p | 5.71 |
| Consensus log p | 5.05 |
| Esol log s | -6.27 |
| Esol solubility (mg/ml) | 0.000192 |
| Esol solubility (mol/l) | 0.00000054 |
| Esol class | Poorly sol |
| Ali log s | -8 |
| Ali solubility (mg/ml) | 0.00000356 |
| Ali solubility (mol/l) | 0.00000001 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.33 |
| Silicos-it solubility (mg/ml) | 0.0000166 |
| Silicos-it solubility (mol/l) | 4.69E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.7 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 2 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.56 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.387 |
| Logd | 4.598 |
| Logp | 6.728 |
| F (20%) | 0.985 |
| F (30%) | 0.996 |
| Mdck | - |
| Ppb | 99.03% |
| Vdss | 0.561 |
| Fu | 1.44% |
| Cyp1a2-inh | 0.949 |
| Cyp1a2-sub | 0.485 |
| Cyp2c19-inh | 0.947 |
| Cyp2c19-sub | 0.08 |
| Cl | 3.129 |
| T12 | 0.138 |
| H-ht | 0.095 |
| Dili | 0.883 |
| Roa | 0.127 |
| Fdamdd | 0.93 |
| Skinsen | 0.948 |
| Ec | 0.241 |
| Ei | 0.973 |
| Respiratory | 0.535 |
| Bcf | 1.57 |
| Igc50 | 5.439 |
| Lc50 | 5.606 |
| Lc50dm | 6.112 |
| Nr-ar | 0.014 |
| Nr-ar-lbd | 0.008 |
| Nr-ahr | 0.921 |
| Nr-aromatase | 0.863 |
| Nr-er | 0.89 |
| Nr-er-lbd | 0.944 |
| Nr-ppar-gamma | 0.977 |
| Sr-are | 0.915 |
| Sr-atad5 | 0.045 |
| Sr-hse | 0.919 |
| Sr-mmp | 0.983 |
| Sr-p53 | 0.958 |
| Vol | 380.104 |
| Dense | 0.932 |
| Flex | 0.353 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 4 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.343 |
| Synth | 2.638 |
| Fsp3 | 0.409 |
| Mce-18 | 20 |
| Natural product-likeness | 0.876 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |