| General Information | |
|---|---|
| ZINC ID | ZINC000028826553 |
| Molecular Weight (Da) | 334 |
| SMILES | C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(-c2ccc(C)cc2)cc1O |
| Molecular Formula | C23O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 104.69 |
| HBA | 2 |
| HBD | 2 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 25 |
| LogP | 6.256 |
| Activity (Ki) in nM | 630.957 |
| Polar Surface Area (PSA) | 40.46 |
| 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 | 1.12822616 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.3 |
| Ilogp | 3.87 |
| Xlogp3 | 6.09 |
| Wlogp | 6.09 |
| Mlogp | 4.5 |
| Silicos-it log p | 5.51 |
| Consensus log p | 5.21 |
| Esol log s | -5.91 |
| Esol solubility (mg/ml) | 0.000414 |
| Esol solubility (mol/l) | 0.00000124 |
| Esol class | Moderately |
| Ali log s | -6.72 |
| Ali solubility (mg/ml) | 0.0000637 |
| Ali solubility (mol/l) | 0.00000019 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.3 |
| Silicos-it solubility (mg/ml) | 0.000168 |
| Silicos-it solubility (mol/l) | 0.0000005 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.02 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 1 |
| Leadlikeness number of violations | 1 |
| Synthetic accessibility | 4.04 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.442 |
| Logd | 4.359 |
| Logp | 6.53 |
| F (20%) | 0.99 |
| F (30%) | 0.989 |
| Mdck | - |
| Ppb | 99.86% |
| Vdss | 3.606 |
| Fu | 0.79% |
| Cyp1a2-inh | 0.89 |
| Cyp1a2-sub | 0.935 |
| Cyp2c19-inh | 0.951 |
| Cyp2c19-sub | 0.334 |
| Cl | 5.263 |
| T12 | 0.095 |
| H-ht | 0.543 |
| Dili | 0.353 |
| Roa | 0.298 |
| Fdamdd | 0.961 |
| Skinsen | 0.816 |
| Ec | 0.004 |
| Ei | 0.661 |
| Respiratory | 0.853 |
| Bcf | 2.232 |
| Igc50 | 5.068 |
| Lc50 | 6.902 |
| Lc50dm | 7.032 |
| Nr-ar | 0.524 |
| Nr-ar-lbd | 0.095 |
| Nr-ahr | 0.919 |
| Nr-aromatase | 0.702 |
| Nr-er | 0.904 |
| Nr-er-lbd | 0.958 |
| Nr-ppar-gamma | 0.561 |
| Sr-are | 0.899 |
| Sr-atad5 | 0.028 |
| Sr-hse | 0.868 |
| Sr-mmp | 0.979 |
| Sr-p53 | 0.712 |
| Vol | 377.184 |
| Dense | 0.886 |
| Flex | 0.158 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 3 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.667 |
| Synth | 3.318 |
| Fsp3 | 0.304 |
| Mce-18 | 62.067 |
| Natural product-likeness | 1.452 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |