| General Information | |
|---|---|
| ZINC ID | ZINC000000001645 |
| Molecular Weight (Da) | 266 |
| SMILES | C=CCc1ccc(O)c(-c2cc(CC=C)ccc2O)c1 |
| Molecular Formula | C18O2 |
| Action | Partial Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 83.157 |
| HBA | 2 |
| HBD | 2 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 20 |
| LogP | 4.829 |
| Activity (Ki) in nM | 1445.44 |
| 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 | 0.818 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.11 |
| Ilogp | 3.28 |
| Xlogp3 | 4.98 |
| Wlogp | 4.22 |
| Mlogp | 3.78 |
| Silicos-it log p | 4.99 |
| Consensus log p | 4.25 |
| Esol log s | -4.74 |
| Esol solubility (mg/ml) | 0.00482 |
| Esol solubility (mol/l) | 0.0000181 |
| Esol class | Moderately |
| Ali log s | -5.57 |
| Ali solubility (mg/ml) | 0.000719 |
| Ali solubility (mol/l) | 0.0000027 |
| Ali class | Moderately |
| Silicos-it logsw | -5.47 |
| Silicos-it solubility (mg/ml) | 0.000907 |
| Silicos-it solubility (mol/l) | 0.0000034 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.39 |
| 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 | 1 |
| Leadlikeness number of violations | 1 |
| Synthetic accessibility | 2.49 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.421 |
| Logd | 3.842 |
| Logp | 5.082 |
| F (20%) | 0.877 |
| F (30%) | 0.983 |
| Mdck | 2.50E-05 |
| Ppb | 1.0106 |
| Vdss | 0.425 |
| Fu | 0.0067 |
| Cyp1a2-inh | 0.954 |
| Cyp1a2-sub | 0.362 |
| Cyp2c19-inh | 0.878 |
| Cyp2c19-sub | 0.067 |
| Cl | 11.725 |
| T12 | 0.441 |
| H-ht | 0.027 |
| Dili | 0.04 |
| Roa | 0.079 |
| Fdamdd | 0.74 |
| Skinsen | 0.934 |
| Ec | 0.006 |
| Ei | 0.925 |
| Respiratory | 0.082 |
| Bcf | 2.138 |
| Igc50 | 5.097 |
| Lc50 | 6.228 |
| Lc50dm | 6.154 |
| Nr-ar | 0.564 |
| Nr-ar-lbd | 0.062 |
| Nr-ahr | 0.884 |
| Nr-aromatase | 0.394 |
| Nr-er | 0.876 |
| Nr-er-lbd | 0.933 |
| Nr-ppar-gamma | 0.953 |
| Sr-are | 0.899 |
| Sr-atad5 | 0.476 |
| Sr-hse | 0.612 |
| Sr-mmp | 0.916 |
| Sr-p53 | 0.641 |
| Vol | 299.26 |
| Dense | 0.889 |
| Flex | 0.357 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 2 |
| Qed | 0.795 |
| Synth | 2.49 |
| Fsp3 | 0.111 |
| Mce-18 | 12 |
| Natural product-likeness | 0.685 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |