| General Information | |
|---|---|
| ZINC ID | ZINC000013765599 |
| Molecular Weight (Da) | 326 |
| SMILES | CCCCCc1cc(O)c2c(c1)OC(C)(C)c1ccc(CO)cc1-2 |
| Molecular Formula | C21O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 97.223 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 24 |
| LogP | 5.107 |
| Activity (Ki) in nM | 26.303 |
| Polar Surface Area (PSA) | 49.69 |
| 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 | 0.943 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.43 |
| Ilogp | 3.81 |
| Xlogp3 | 4.86 |
| Wlogp | 4.65 |
| Mlogp | 3.35 |
| Silicos-it log p | 5.54 |
| Consensus log p | 4.44 |
| Esol log s | -4.97 |
| Esol solubility (mg/ml) | 0.00353 |
| Esol solubility (mol/l) | 0.0000108 |
| Esol class | Moderately |
| Ali log s | -5.64 |
| Ali solubility (mg/ml) | 0.000751 |
| Ali solubility (mol/l) | 0.0000023 |
| Ali class | Moderately |
| Silicos-it logsw | -6.93 |
| Silicos-it solubility (mg/ml) | 0.0000387 |
| Silicos-it solubility (mol/l) | 0.00000011 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.84 |
| 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 | 1 |
| Synthetic accessibility | 3.43 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.061 |
| Logd | 4.015 |
| Logp | 5.623 |
| F (20%) | 0.965 |
| F (30%) | 0.663 |
| Mdck | 1.58E-05 |
| Ppb | 0.9884 |
| Vdss | 2.152 |
| Fu | 0.0122 |
| Cyp1a2-inh | 0.849 |
| Cyp1a2-sub | 0.733 |
| Cyp2c19-inh | 0.844 |
| Cyp2c19-sub | 0.087 |
| Cl | 4.839 |
| T12 | 0.179 |
| H-ht | 0.198 |
| Dili | 0.66 |
| Roa | 0.081 |
| Fdamdd | 0.568 |
| Skinsen | 0.1 |
| Ec | 0.003 |
| Ei | 0.115 |
| Respiratory | 0.162 |
| Bcf | 2.056 |
| Igc50 | 4.978 |
| Lc50 | 5.922 |
| Lc50dm | 5.212 |
| Nr-ar | 0.184 |
| Nr-ar-lbd | 0.011 |
| Nr-ahr | 0.852 |
| Nr-aromatase | 0.894 |
| Nr-er | 0.616 |
| Nr-er-lbd | 0.781 |
| Nr-ppar-gamma | 0.972 |
| Sr-are | 0.851 |
| Sr-atad5 | 0.01 |
| Sr-hse | 0.782 |
| Sr-mmp | 0.955 |
| Sr-p53 | 0.878 |
| Vol | 356.655 |
| Dense | 0.915 |
| Flex | 0.312 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0.767 |
| Synth | 2.566 |
| Fsp3 | 0.429 |
| Mce-18 | 39.267 |
| Natural product-likeness | 1.512 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |