| General Information | |
|---|---|
| ZINC ID | ZINC000103230232 |
| Molecular Weight (Da) | 358 |
| SMILES | CCCCOC(=O)Cc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C)C[C@@H]21 |
| Molecular Formula | C22O4 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 102.95 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 26 |
| LogP | 4.992 |
| Activity (Ki) in nM | 40.738 |
| 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 | 0.866 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.59 |
| Ilogp | 3.71 |
| Xlogp3 | 6.03 |
| Wlogp | 4.89 |
| Mlogp | 3.61 |
| Silicos-it log p | 4.89 |
| Consensus log p | 4.63 |
| Esol log s | -5.64 |
| Esol solubility (mg/ml) | 0.000828 |
| Esol solubility (mol/l) | 0.00000231 |
| Esol class | Moderately |
| Ali log s | -6.98 |
| Ali solubility (mg/ml) | 0.0000376 |
| Ali solubility (mol/l) | 0.0000001 |
| Ali class | Poorly sol |
| Silicos-it logsw | -5.59 |
| Silicos-it solubility (mg/ml) | 0.000917 |
| Silicos-it solubility (mol/l) | 0.00000256 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.21 |
| 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 | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 1 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 4.36 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.677 |
| Logd | 4.885 |
| Logp | 6.466 |
| F (20%) | 0.953 |
| F (30%) | 0.962 |
| Mdck | 2.29E-05 |
| Ppb | 0.9922 |
| Vdss | 4.591 |
| Fu | 0.023 |
| Cyp1a2-inh | 0.408 |
| Cyp1a2-sub | 0.256 |
| Cyp2c19-inh | 0.92 |
| Cyp2c19-sub | 0.6 |
| Cl | 10.105 |
| T12 | 0.318 |
| H-ht | 0.838 |
| Dili | 0.628 |
| Roa | 0.796 |
| Fdamdd | 0.91 |
| Skinsen | 0.272 |
| Ec | 0.004 |
| Ei | 0.08 |
| Respiratory | 0.723 |
| Bcf | 1.544 |
| Igc50 | 4.797 |
| Lc50 | 5.853 |
| Lc50dm | 6.121 |
| Nr-ar | 0.312 |
| Nr-ar-lbd | 0.016 |
| Nr-ahr | 0.486 |
| Nr-aromatase | 0.727 |
| Nr-er | 0.2 |
| Nr-er-lbd | 0.087 |
| Nr-ppar-gamma | 0.932 |
| Sr-are | 0.451 |
| Sr-atad5 | 0.014 |
| Sr-hse | 0.22 |
| Sr-mmp | 0.837 |
| Sr-p53 | 0.47 |
| Vol | 385.377 |
| Dense | 0.93 |
| 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 | 0 |
| Toxicophores | 1 |
| Qed | 0.463 |
| Synth | 3.5 |
| Fsp3 | 0.591 |
| Mce-18 | 65.714 |
| Natural product-likeness | 1.716 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |