| General Information | |
|---|---|
| ZINC ID | ZINC000084724653 |
| Molecular Weight (Da) | 352 |
| SMILES | CC1(C)Oc2cc(C(=O)c3ccccc3)cc(O)c2[C@@H]2C[C@H](O)CC[C@H]21 |
| Molecular Formula | C22O4 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 99.846 |
| HBA | 4 |
| HBD | 2 |
| Rotatable Bonds | 2 |
| Heavy Atoms | 26 |
| LogP | 3.939 |
| Activity (Ki) in nM | 245.471 |
| Polar Surface Area (PSA) | 66.76 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 0.88533896 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.41 |
| Ilogp | 3.15 |
| Xlogp3 | 3.81 |
| Wlogp | 4.04 |
| Mlogp | 2.63 |
| Silicos-it log p | 3.89 |
| Consensus log p | 3.5 |
| Esol log s | -4.63 |
| Esol solubility (mg/ml) | 0.00817 |
| Esol solubility (mol/l) | 0.0000232 |
| Esol class | Moderately |
| Ali log s | -4.91 |
| Ali solubility (mg/ml) | 0.00437 |
| Ali solubility (mol/l) | 0.0000124 |
| Ali class | Moderately |
| Silicos-it logsw | -5.42 |
| Silicos-it solubility (mg/ml) | 0.00133 |
| Silicos-it solubility (mol/l) | 0.00000378 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.74 |
| 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 | 4.16 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.814 |
| Logd | 3.731 |
| Logp | 4.413 |
| F (20%) | 0.01 |
| F (30%) | 0.591 |
| Mdck | 1.03E-05 |
| Ppb | 0.9968 |
| Vdss | 0.782 |
| Fu | 0.0096 |
| Cyp1a2-inh | 0.718 |
| Cyp1a2-sub | 0.629 |
| Cyp2c19-inh | 0.715 |
| Cyp2c19-sub | 0.282 |
| Cl | 1.901 |
| T12 | 0.288 |
| H-ht | 0.83 |
| Dili | 0.706 |
| Roa | 0.803 |
| Fdamdd | 0.918 |
| Skinsen | 0.054 |
| Ec | 0.003 |
| Ei | 0.026 |
| Respiratory | 0.851 |
| Bcf | 1.157 |
| Igc50 | 4.905 |
| Lc50 | 5.651 |
| Lc50dm | 5.72 |
| Nr-ar | 0.094 |
| Nr-ar-lbd | 0.012 |
| Nr-ahr | 0.874 |
| Nr-aromatase | 0.857 |
| Nr-er | 0.617 |
| Nr-er-lbd | 0.866 |
| Nr-ppar-gamma | 0.532 |
| Sr-are | 0.387 |
| Sr-atad5 | 0.023 |
| Sr-hse | 0.758 |
| Sr-mmp | 0.958 |
| Sr-p53 | 0.733 |
| Vol | 371.548 |
| Dense | 0.948 |
| Flex | 0.087 |
| Nstereo | 3 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 2 |
| Toxicophores | 1 |
| Qed | 0.801 |
| Synth | 3.422 |
| Fsp3 | 0.409 |
| Mce-18 | 82.839 |
| Natural product-likeness | 1.603 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 2 |
| Gsk | Rejected |
| Goldentriangle | Accepted |