| General Information | |
|---|---|
| ZINC ID | ZINC000084655259 |
| Molecular Weight (Da) | 392 |
| SMILES | CC1(C)Oc2cc(C(=O)c3cc4ccccc4o3)cc(O)c2[C@@H]2C[C@H](O)CC[C@H]21 |
| Molecular Formula | C24O5 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 106.196 |
| HBA | 5 |
| HBD | 2 |
| Rotatable Bonds | 2 |
| Heavy Atoms | 29 |
| LogP | 4.443 |
| Activity (Ki) in nM | 1348.96 |
| Polar Surface Area (PSA) | 79.9 |
| 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 | 1.10178136 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.38 |
| Ilogp | 3.39 |
| Xlogp3 | 4.55 |
| Wlogp | 4.79 |
| Mlogp | 2.35 |
| Silicos-it log p | 4.29 |
| Consensus log p | 3.87 |
| Esol log s | -5.39 |
| Esol solubility (mg/ml) | 0.0016 |
| Esol solubility (mol/l) | 0.00000407 |
| Esol class | Moderately |
| Ali log s | -5.95 |
| Ali solubility (mg/ml) | 0.00044 |
| Ali solubility (mol/l) | 0.00000112 |
| Ali class | Moderately |
| Silicos-it logsw | -6.28 |
| Silicos-it solubility (mg/ml) | 0.000205 |
| Silicos-it solubility (mol/l) | 0.00000052 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.46 |
| 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 | 4.57 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.84 |
| Logd | 3.956 |
| Logp | 5.214 |
| F (20%) | 0.237 |
| F (30%) | 0.993 |
| Mdck | - |
| Ppb | 100.36% |
| Vdss | 0.457 |
| Fu | 1.08% |
| Cyp1a2-inh | 0.755 |
| Cyp1a2-sub | 0.789 |
| Cyp2c19-inh | 0.809 |
| Cyp2c19-sub | 0.164 |
| Cl | 2.439 |
| T12 | 0.175 |
| H-ht | 0.907 |
| Dili | 0.704 |
| Roa | 0.96 |
| Fdamdd | 0.94 |
| Skinsen | 0.04 |
| Ec | 0.003 |
| Ei | 0.019 |
| Respiratory | 0.752 |
| Bcf | 1.502 |
| Igc50 | 5.122 |
| Lc50 | 5.83 |
| Lc50dm | 6.161 |
| Nr-ar | 0.082 |
| Nr-ar-lbd | 0.015 |
| Nr-ahr | 0.881 |
| Nr-aromatase | 0.884 |
| Nr-er | 0.681 |
| Nr-er-lbd | 0.841 |
| Nr-ppar-gamma | 0.631 |
| Sr-are | 0.68 |
| Sr-atad5 | 0.065 |
| Sr-hse | 0.785 |
| Sr-mmp | 0.964 |
| Sr-p53 | 0.875 |
| Vol | 403.737 |
| Dense | 0.971 |
| Flex | 0.074 |
| Nstereo | 3 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | - |
| Toxicophores | 3 |
| Qed | 0.613 |
| Synth | 3.647 |
| Fsp3 | 0.375 |
| Mce-18 | 99.303 |
| Natural product-likeness | 1.304 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |