| General Information | |
|---|---|
| ZINC ID | ZINC000028572053 |
| Molecular Weight (Da) | 370 |
| SMILES | C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(-c2cccc3ccccc23)cc1O |
| Molecular Formula | C26O2 |
| Action | Partial Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 116.099 |
| HBA | 2 |
| HBD | 2 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 28 |
| LogP | 6.679 |
| Activity (Ki) in nM | 223.872 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 1.19371438 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.23 |
| Ilogp | 4.1 |
| Xlogp3 | 6.98 |
| Wlogp | 6.93 |
| Mlogp | 4.94 |
| Silicos-it log p | 6.03 |
| Consensus log p | 5.8 |
| Esol log s | -6.76 |
| Esol solubility (mg/ml) | 0.0000645 |
| Esol solubility (mol/l) | 0.00000017 |
| Esol class | Poorly sol |
| Ali log s | -7.64 |
| Ali solubility (mg/ml) | 0.00000841 |
| Ali solubility (mol/l) | 2.27E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.56 |
| Silicos-it solubility (mg/ml) | 0.0000101 |
| Silicos-it solubility (mol/l) | 2.74E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.6 |
| 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 | 2 |
| Synthetic accessibility | 4.16 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.564 |
| Logd | 4.626 |
| Logp | 7.031 |
| F (20%) | 0.972 |
| F (30%) | 0.991 |
| Mdck | 1.52E-05 |
| Ppb | 0.9992 |
| Vdss | 3.009 |
| Fu | 0.0082 |
| Cyp1a2-inh | 0.924 |
| Cyp1a2-sub | 0.826 |
| Cyp2c19-inh | 0.946 |
| Cyp2c19-sub | 0.137 |
| Cl | 4.79 |
| T12 | 0.065 |
| H-ht | 0.649 |
| Dili | 0.734 |
| Roa | 0.541 |
| Fdamdd | 0.971 |
| Skinsen | 0.806 |
| Ec | 0.003 |
| Ei | 0.826 |
| Respiratory | 0.78 |
| Bcf | 2.174 |
| Igc50 | 5.263 |
| Lc50 | 7.173 |
| Lc50dm | 7.075 |
| Nr-ar | 0.577 |
| Nr-ar-lbd | 0.379 |
| Nr-ahr | 0.947 |
| Nr-aromatase | 0.852 |
| Nr-er | 0.925 |
| Nr-er-lbd | 0.976 |
| Nr-ppar-gamma | 0.881 |
| Sr-are | 0.947 |
| Sr-atad5 | 0.058 |
| Sr-hse | 0.894 |
| Sr-mmp | 0.986 |
| Sr-p53 | 0.859 |
| Vol | 415.242 |
| Dense | 0.892 |
| Flex | 0.125 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 3 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0.491 |
| Synth | 3.325 |
| Fsp3 | 0.231 |
| Mce-18 | 74.75 |
| Natural product-likeness | 1.371 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |