| General Information | |
|---|---|
| ZINC ID | ZINC000103230236 |
| Molecular Weight (Da) | 373 |
| SMILES | CCCCOC(=O)[C@H](C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C)C[C@@H]21 |
| Molecular Formula | C23O4 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 107.525 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 27 |
| LogP | 5.455 |
| Activity (Ki) in nM | 3.715 |
| 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 | 0.937 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.61 |
| Ilogp | 4.46 |
| Xlogp3 | 6.6 |
| Wlogp | 5.45 |
| Mlogp | 3.82 |
| Silicos-it log p | 5.13 |
| Consensus log p | 5.09 |
| Esol log s | -6.08 |
| Esol solubility (mg/ml) | 0.000313 |
| Esol solubility (mol/l) | 0.00000084 |
| Esol class | Poorly sol |
| Ali log s | -7.57 |
| Ali solubility (mg/ml) | 0.00001 |
| Ali solubility (mol/l) | 2.69E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -5.61 |
| Silicos-it solubility (mg/ml) | 0.000908 |
| Silicos-it solubility (mol/l) | 0.00000244 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.89 |
| 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 | 4.66 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.252 |
| Logd | 4.878 |
| Logp | 6.909 |
| F (20%) | 0.993 |
| F (30%) | 0.985 |
| Mdck | 1.90E-05 |
| Ppb | 0.9707 |
| Vdss | 5.32 |
| Fu | 0.0435 |
| Cyp1a2-inh | 0.46 |
| Cyp1a2-sub | 0.714 |
| Cyp2c19-inh | 0.922 |
| Cyp2c19-sub | 0.777 |
| Cl | 3.744 |
| T12 | 0.094 |
| H-ht | 0.919 |
| Dili | 0.531 |
| Roa | 0.713 |
| Fdamdd | 0.917 |
| Skinsen | 0.191 |
| Ec | 0.003 |
| Ei | 0.045 |
| Respiratory | 0.864 |
| Bcf | 1.704 |
| Igc50 | 4.957 |
| Lc50 | 6.122 |
| Lc50dm | 6.475 |
| Nr-ar | 0.205 |
| Nr-ar-lbd | 0.011 |
| Nr-ahr | 0.449 |
| Nr-aromatase | 0.825 |
| Nr-er | 0.142 |
| Nr-er-lbd | 0.372 |
| Nr-ppar-gamma | 0.261 |
| Sr-are | 0.429 |
| Sr-atad5 | 0.011 |
| Sr-hse | 0.199 |
| Sr-mmp | 0.878 |
| Sr-p53 | 0.62 |
| Vol | 402.673 |
| Dense | 0.924 |
| Flex | 0.353 |
| Nstereo | 3 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0.424 |
| Synth | 3.802 |
| Fsp3 | 0.609 |
| Mce-18 | 68.676 |
| Natural product-likeness | 1.783 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |