| General Information | |
|---|---|
| ZINC ID | ZINC000013813987 |
| Molecular Weight (Da) | 324 |
| SMILES | CCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)c1ccc(C)cc1-2 |
| Molecular Formula | C22O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 99.871 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 24 |
| LogP | 6.2 |
| Activity (Ki) in nM | 41.6869 |
| Polar Surface Area (PSA) | 29.46 |
| 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 | 1.001 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.45 |
| Ilogp | 4.05 |
| Xlogp3 | 6.45 |
| Wlogp | 5.96 |
| Mlogp | 4.44 |
| Silicos-it log p | 6.22 |
| Consensus log p | 5.43 |
| Esol log s | -6.09 |
| Esol solubility (mg/ml) | 0.000265 |
| Esol solubility (mol/l) | 0.00000081 |
| Esol class | Poorly sol |
| Ali log s | -6.86 |
| Ali solubility (mg/ml) | 0.0000445 |
| Ali solubility (mol/l) | 0.00000013 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.5 |
| Silicos-it solubility (mg/ml) | 0.0000103 |
| Silicos-it solubility (mol/l) | 3.18E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.7 |
| 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 | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 1 |
| Synthetic accessibility | 3.49 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.197 |
| Logd | 4.905 |
| Logp | 6.987 |
| F (20%) | 0.987 |
| F (30%) | 0.988 |
| Mdck | - |
| Ppb | 100.06% |
| Vdss | 4.088 |
| Fu | 1.50% |
| Cyp1a2-inh | 0.548 |
| Cyp1a2-sub | 0.854 |
| Cyp2c19-inh | 0.791 |
| Cyp2c19-sub | 0.401 |
| Cl | 3.038 |
| T12 | 0.046 |
| H-ht | 0.235 |
| Dili | 0.745 |
| Roa | 0.091 |
| Fdamdd | 0.851 |
| Skinsen | 0.072 |
| Ec | 0.003 |
| Ei | 0.62 |
| Respiratory | 0.603 |
| Bcf | 3.169 |
| Igc50 | 5.129 |
| Lc50 | 5.981 |
| Lc50dm | 6.133 |
| Nr-ar | 0.059 |
| Nr-ar-lbd | 0.009 |
| Nr-ahr | 0.435 |
| Nr-aromatase | 0.782 |
| Nr-er | 0.616 |
| Nr-er-lbd | 0.859 |
| Nr-ppar-gamma | 0.902 |
| Sr-are | 0.856 |
| Sr-atad5 | 0.011 |
| Sr-hse | 0.838 |
| Sr-mmp | 0.973 |
| Sr-p53 | 0.696 |
| Vol | 365.16 |
| Dense | 0.888 |
| Flex | 0.188 |
| 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 | 2.753 |
| Fsp3 | 0.455 |
| Mce-18 | 45.375 |
| Natural product-likeness | 0.844 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |