| General Information | |
|---|---|
| ZINC ID | ZINC000001566147 |
| Molecular Weight (Da) | 280 |
| SMILES | C=CCc1ccc(O)c(-c2ccc(OC)c(CC=C)c2)c1 |
| Molecular Formula | C19O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 87.926 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 21 |
| LogP | 5.08 |
| Activity (Ki) in nM | 43.652 |
| Polar Surface Area (PSA) | 29.46 |
| 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 | 0.91047549 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.16 |
| Ilogp | 3.65 |
| Xlogp3 | 5.31 |
| Wlogp | 4.52 |
| Mlogp | 4.01 |
| Silicos-it log p | 5.53 |
| Consensus log p | 4.6 |
| Esol log s | -4.95 |
| Esol solubility (mg/ml) | 3.14E-03 |
| Esol solubility (mol/l) | 1.12E-05 |
| Esol class | Moderately |
| Ali log s | -5.68 |
| Ali solubility (mg/ml) | 5.86E-04 |
| Ali solubility (mol/l) | 2.09E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -6.17 |
| Silicos-it solubility (mg/ml) | 1.91E-04 |
| Silicos-it solubility (mol/l) | 6.82E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.24 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| 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 | 2.52 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.637 |
| Logd | 3.921 |
| Logp | 5.254 |
| F (20%) | 0.768 |
| F (30%) | 0.982 |
| Mdck | 2.45E-05 |
| Ppb | 1.0102 |
| Vdss | 0.519 |
| Fu | 0.0067 |
| Cyp1a2-inh | 0.974 |
| Cyp1a2-sub | 0.832 |
| Cyp2c19-inh | 0.923 |
| Cyp2c19-sub | 0.107 |
| Cl | 9.828 |
| T12 | 0.353 |
| H-ht | 0.029 |
| Dili | 0.068 |
| Roa | 0.049 |
| Fdamdd | 0.657 |
| Skinsen | 0.902 |
| Ec | 0.004 |
| Ei | 0.727 |
| Respiratory | 0.036 |
| Bcf | 2.945 |
| Igc50 | 4.949 |
| Lc50 | 6.136 |
| Lc50dm | 6.181 |
| Nr-ar | 0.637 |
| Nr-ar-lbd | 0.072 |
| Nr-ahr | 0.794 |
| Nr-aromatase | 0.222 |
| Nr-er | 0.862 |
| Nr-er-lbd | 0.871 |
| Nr-ppar-gamma | 0.741 |
| Sr-are | 0.855 |
| Sr-atad5 | 0.679 |
| Sr-hse | 0.278 |
| Sr-mmp | 0.86 |
| Sr-p53 | 0.588 |
| Vol | 316.556 |
| Dense | 0.885 |
| Flex | 14 |
| Nstereo | 0.429 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 2 |
| Synth | 0.788 |
| Fsp3 | 2.334 |
| Mce-18 | 0.158 |
| Natural product-likeness | 12 |
| Alarm nmr | 0.7 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |