| General Information | |
|---|---|
| ZINC ID | ZINC000028826552 |
| 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 | 3.68 |
| Xlogp3 | 6.09 |
| Wlogp | 6.09 |
| Mlogp | 4.5 |
| Silicos-it log p | 5.51 |
| Consensus log p | 5.17 |
| 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 | -3.175 |
| Logd | 4.076 |
| Logp | 6.592 |
| F (20%) | 0.99 |
| F (30%) | 0.96 |
| Mdck | - |
| Ppb | 99.08% |
| Vdss | 4.821 |
| Fu | 0.92% |
| Cyp1a2-inh | 0.916 |
| Cyp1a2-sub | 0.917 |
| Cyp2c19-inh | 0.952 |
| Cyp2c19-sub | 0.252 |
| Cl | 6.941 |
| T12 | 0.045 |
| H-ht | 0.452 |
| Dili | 0.364 |
| Roa | 0.503 |
| Fdamdd | 0.929 |
| Skinsen | 0.928 |
| Ec | 0.004 |
| Ei | 0.746 |
| Respiratory | 0.864 |
| Bcf | 2.175 |
| Igc50 | 4.919 |
| Lc50 | 6.39 |
| Lc50dm | 6.964 |
| Nr-ar | 0.823 |
| Nr-ar-lbd | 0.598 |
| Nr-ahr | 0.85 |
| Nr-aromatase | 0.212 |
| Nr-er | 0.934 |
| Nr-er-lbd | 0.971 |
| Nr-ppar-gamma | 0.054 |
| Sr-are | 0.856 |
| Sr-atad5 | 0.021 |
| Sr-hse | 0.761 |
| Sr-mmp | 0.97 |
| Sr-p53 | 0.488 |
| 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 |