| General Information | |
|---|---|
| ZINC ID | ZINC000028822118 |
| Molecular Weight (Da) | 326 |
| SMILES | CCCCCCC(C)(C)c1ccc(-c2ccccc2OC)c(O)c1 |
| Molecular Formula | C22O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 101.022 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 24 |
| LogP | 6.746 |
| Activity (Ki) in nM | 1 |
| 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 | 1.083 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.45 |
| Ilogp | 4.23 |
| Xlogp3 | 7.54 |
| Wlogp | 6.32 |
| Mlogp | 4.84 |
| Silicos-it log p | 6.29 |
| Consensus log p | 5.84 |
| Esol log s | -6.46 |
| Esol solubility (mg/ml) | 0.000114 |
| Esol solubility (mol/l) | 0.00000035 |
| Esol class | Poorly sol |
| Ali log s | -7.99 |
| Ali solubility (mg/ml) | 0.00000331 |
| Ali solubility (mol/l) | 1.01E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.68 |
| Silicos-it solubility (mg/ml) | 0.00000688 |
| Silicos-it solubility (mol/l) | 2.11E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -2.94 |
| 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 | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 2.91 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.498 |
| Logd | 4.97 |
| Logp | 7.256 |
| F (20%) | 0.982 |
| F (30%) | 0.989 |
| Mdck | 9.91E-06 |
| Ppb | 0.9951 |
| Vdss | 2.448 |
| Fu | 0.0114 |
| Cyp1a2-inh | 0.813 |
| Cyp1a2-sub | 0.816 |
| Cyp2c19-inh | 0.837 |
| Cyp2c19-sub | 0.124 |
| Cl | 5.676 |
| T12 | 0.062 |
| H-ht | 0.023 |
| Dili | 0.315 |
| Roa | 0.105 |
| Fdamdd | 0.06 |
| Skinsen | 0.707 |
| Ec | 0.164 |
| Ei | 0.971 |
| Respiratory | 0.161 |
| Bcf | 2.096 |
| Igc50 | 5.396 |
| Lc50 | 6.296 |
| Lc50dm | 6.536 |
| Nr-ar | 0.47 |
| Nr-ar-lbd | 0.011 |
| Nr-ahr | 0.096 |
| Nr-aromatase | 0.682 |
| Nr-er | 0.662 |
| Nr-er-lbd | 0.897 |
| Nr-ppar-gamma | 0.365 |
| Sr-are | 0.825 |
| Sr-atad5 | 0.184 |
| Sr-hse | 0.245 |
| Sr-mmp | 0.958 |
| Sr-p53 | 0.325 |
| Vol | 373.717 |
| Dense | 0.873 |
| Flex | 0.667 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0.575 |
| Synth | 2.115 |
| Fsp3 | 0.455 |
| Mce-18 | 14 |
| Natural product-likeness | 0.325 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |