| General Information | |
|---|---|
| ZINC ID | ZINC000028706783 |
| Molecular Weight (Da) | 328 |
| SMILES | CCCCCOC(=O)c1cc(O)c(-c2cc(C)cc(C)c2)c(O)c1 |
| Molecular Formula | C20O4 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 94.667 |
| HBA | 4 |
| HBD | 2 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 24 |
| LogP | 5.426 |
| Activity (Ki) in nM | 1096.478 |
| Polar Surface Area (PSA) | 66.76 |
| 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 | 1.09902751 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.35 |
| Ilogp | 3.9 |
| Xlogp3 | 5.21 |
| Wlogp | 4.73 |
| Mlogp | 3.66 |
| Silicos-it log p | 5.02 |
| Consensus log p | 4.5 |
| Esol log s | -5.07 |
| Esol solubility (mg/ml) | 0.00282 |
| Esol solubility (mol/l) | 0.00000858 |
| Esol class | Moderately |
| Ali log s | -6.36 |
| Ali solubility (mg/ml) | 0.000143 |
| Ali solubility (mol/l) | 0.00000043 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.21 |
| Silicos-it solubility (mg/ml) | 0.000203 |
| Silicos-it solubility (mol/l) | 0.00000061 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.6 |
| 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 | 0 |
| Leadlikeness number of violations | 1 |
| Synthetic accessibility | 2.89 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.533 |
| Logd | 3.884 |
| Logp | 5.955 |
| F (20%) | 0.99 |
| F (30%) | 0.777 |
| Mdck | 2.09E-05 |
| Ppb | 0.9979 |
| Vdss | 0.546 |
| Fu | 0.0067 |
| Cyp1a2-inh | 0.906 |
| Cyp1a2-sub | 0.688 |
| Cyp2c19-inh | 0.917 |
| Cyp2c19-sub | 0.065 |
| Cl | 7.05 |
| T12 | 0.503 |
| H-ht | 0.036 |
| Dili | 0.766 |
| Roa | 0.048 |
| Fdamdd | 0.082 |
| Skinsen | 0.35 |
| Ec | 0.004 |
| Ei | 0.905 |
| Respiratory | 0.232 |
| Bcf | 0.835 |
| Igc50 | 5.076 |
| Lc50 | 5.377 |
| Lc50dm | 5.493 |
| Nr-ar | 0.033 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.919 |
| Nr-aromatase | 0.446 |
| Nr-er | 0.712 |
| Nr-er-lbd | 0.657 |
| Nr-ppar-gamma | 0.965 |
| Sr-are | 0.654 |
| Sr-atad5 | 0.356 |
| Sr-hse | 0.872 |
| Sr-mmp | 0.94 |
| Sr-p53 | 0.803 |
| Vol | 354.069 |
| Dense | 0.927 |
| Flex | 0.538 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 3 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0.594 |
| Synth | 2.198 |
| Fsp3 | 0.35 |
| Mce-18 | 14 |
| Natural product-likeness | 0.201 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |