| General Information | |
|---|---|
| ZINC ID | ZINC000103230244 |
| Molecular Weight (Da) | 387 |
| SMILES | CCCCOC(=O)C(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C)C[C@@H]21 |
| Molecular Formula | C24O4 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 112.026 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 28 |
| LogP | 5.872 |
| Activity (Ki) in nM | 0.302 |
| Polar Surface Area (PSA) | 55.76 |
| 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 | 0.975 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.62 |
| Ilogp | 4.27 |
| Xlogp3 | 6.96 |
| Wlogp | 5.62 |
| Mlogp | 4.03 |
| Silicos-it log p | 5.38 |
| Consensus log p | 5.25 |
| Esol log s | -6.38 |
| Esol solubility (mg/ml) | 0.00016 |
| Esol solubility (mol/l) | 0.00000041 |
| Esol class | Poorly sol |
| Ali log s | -7.94 |
| Ali solubility (mg/ml) | 0.00000439 |
| Ali solubility (mol/l) | 1.14E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -5.99 |
| Silicos-it solubility (mg/ml) | 0.000396 |
| Silicos-it solubility (mol/l) | 0.00000103 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.72 |
| 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 | 1 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 4.59 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.342 |
| Logd | 5.241 |
| Logp | 7.335 |
| F (20%) | 0.993 |
| F (30%) | 0.974 |
| Mdck | - |
| Ppb | 99.50% |
| Vdss | 5.828 |
| Fu | 3.29% |
| Cyp1a2-inh | 0.279 |
| Cyp1a2-sub | 0.527 |
| Cyp2c19-inh | 0.879 |
| Cyp2c19-sub | 0.746 |
| Cl | 3.148 |
| T12 | 0.072 |
| H-ht | 0.827 |
| Dili | 0.475 |
| Roa | 0.221 |
| Fdamdd | 0.928 |
| Skinsen | 0.269 |
| Ec | 0.003 |
| Ei | 0.038 |
| Respiratory | 0.774 |
| Bcf | 2.178 |
| Igc50 | 4.898 |
| Lc50 | 5.905 |
| Lc50dm | 6.137 |
| Nr-ar | 0.193 |
| Nr-ar-lbd | 0.013 |
| Nr-ahr | 0.156 |
| Nr-aromatase | 0.812 |
| Nr-er | 0.188 |
| Nr-er-lbd | 0.708 |
| Nr-ppar-gamma | 0.516 |
| Sr-are | 0.767 |
| Sr-atad5 | 0.017 |
| Sr-hse | 0.225 |
| Sr-mmp | 0.926 |
| Sr-p53 | 0.626 |
| Vol | 419.969 |
| Dense | 0.92 |
| Flex | 0.353 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.405 |
| Synth | 3.702 |
| Fsp3 | 0.625 |
| Mce-18 | 74.897 |
| Natural product-likeness | 1.503 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |