| General Information | |
|---|---|
| ZINC ID | ZINC000101358238 |
| Molecular Weight (Da) | 385 |
| SMILES | CC1(C)Oc2cc(C34C[C@@H]5CC(C[C@H](C5)C3)O4)cc(O)c2[C@@H]2C[C@@H](O)CC[C@H]21 |
| Molecular Formula | C24O4 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 107.044 |
| HBA | 4 |
| HBD | 2 |
| Rotatable Bonds | 1 |
| Heavy Atoms | 28 |
| LogP | 3.762 |
| Activity (Ki) in nM | 549.541 |
| Polar Surface Area (PSA) | 58.92 |
| 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 | 0.60213005 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.75 |
| Ilogp | 3.45 |
| Xlogp3 | 3.85 |
| Wlogp | 4.5 |
| Mlogp | 3.4 |
| Silicos-it log p | 3.95 |
| Consensus log p | 3.83 |
| Esol log s | -4.74 |
| Esol solubility (mg/ml) | 0.00696 |
| Esol solubility (mol/l) | 0.0000181 |
| Esol class | Moderately |
| Ali log s | -4.78 |
| Ali solubility (mg/ml) | 0.00633 |
| Ali solubility (mol/l) | 0.0000165 |
| Ali class | Moderately |
| Silicos-it logsw | -4.46 |
| Silicos-it solubility (mg/ml) | 0.0133 |
| Silicos-it solubility (mol/l) | 0.0000346 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.91 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 6.15 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.345 |
| Logd | 4.648 |
| Logp | 5.828 |
| F (20%) | 0.045 |
| F (30%) | 0.004 |
| Mdck | - |
| Ppb | 93.00% |
| Vdss | 2.504 |
| Fu | 8.07% |
| Cyp1a2-inh | 0.044 |
| Cyp1a2-sub | 0.747 |
| Cyp2c19-inh | 0.601 |
| Cyp2c19-sub | 0.849 |
| Cl | 6.239 |
| T12 | 0.16 |
| H-ht | 0.937 |
| Dili | 0.022 |
| Roa | 0.333 |
| Fdamdd | 0.986 |
| Skinsen | 0.817 |
| Ec | 0.003 |
| Ei | 0.061 |
| Respiratory | 0.904 |
| Bcf | 1.952 |
| Igc50 | 4.576 |
| Lc50 | 4.263 |
| Lc50dm | 5.2 |
| Nr-ar | 0.041 |
| Nr-ar-lbd | 0.032 |
| Nr-ahr | 0.922 |
| Nr-aromatase | 0.897 |
| Nr-er | 0.751 |
| Nr-er-lbd | 0.769 |
| Nr-ppar-gamma | 0.96 |
| Sr-are | 0.77 |
| Sr-atad5 | 0.07 |
| Sr-hse | 0.914 |
| Sr-mmp | 0.959 |
| Sr-p53 | 0.903 |
| Vol | 399.573 |
| Dense | 0.962 |
| Flex | 0.036 |
| Nstereo | 5 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.742 |
| Synth | 5.672 |
| Fsp3 | 0.75 |
| Mce-18 | 127.905 |
| Natural product-likeness | 1.995 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |