| General Information | |
|---|---|
| ZINC ID | ZINC000058575038 |
| Molecular Weight (Da) | 319 |
| SMILES | CCCCCC(C)(C)c1ccc([C@H]2CCC[C@H](O)C2)c(OC)c1 |
| Molecular Formula | C21O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 97.451 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 23 |
| LogP | 5.993 |
| Activity (Ki) in nM | 691.831 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 0.9201011 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.71 |
| Ilogp | 4.17 |
| Xlogp3 | 6.3 |
| Wlogp | 5.57 |
| Mlogp | 4.22 |
| Silicos-it log p | 5.57 |
| Consensus log p | 5.17 |
| Esol log s | -5.51 |
| Esol solubility (mg/ml) | 0.000974 |
| Esol solubility (mol/l) | 0.00000306 |
| Esol class | Moderately |
| Ali log s | -6.71 |
| Ali solubility (mg/ml) | 0.0000625 |
| Ali solubility (mol/l) | 0.00000019 |
| Ali class | Poorly sol |
| Silicos-it logsw | -5.96 |
| Silicos-it solubility (mg/ml) | 0.000345 |
| Silicos-it solubility (mol/l) | 0.00000108 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.77 |
| Lipinski number of violations | 1 |
| 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 | 3.53 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.457 |
| Logd | 4.779 |
| Logp | 6.711 |
| F (20%) | 0.998 |
| F (30%) | 0.984 |
| Mdck | 1.38E-05 |
| Ppb | 0.9743 |
| Vdss | 2.38 |
| Fu | 0.0235 |
| Cyp1a2-inh | 0.41 |
| Cyp1a2-sub | 0.946 |
| Cyp2c19-inh | 0.566 |
| Cyp2c19-sub | 0.911 |
| Cl | 8.594 |
| T12 | 0.082 |
| H-ht | 0.153 |
| Dili | 0.096 |
| Roa | 0.055 |
| Fdamdd | 0.965 |
| Skinsen | 0.936 |
| Ec | 0.288 |
| Ei | 0.884 |
| Respiratory | 0.831 |
| Bcf | 2.725 |
| Igc50 | 5.094 |
| Lc50 | 5.69 |
| Lc50dm | 5.654 |
| Nr-ar | 0.357 |
| Nr-ar-lbd | 0.008 |
| Nr-ahr | 0.01 |
| Nr-aromatase | 0.127 |
| Nr-er | 0.443 |
| Nr-er-lbd | 0.279 |
| Nr-ppar-gamma | 0.833 |
| Sr-are | 0.224 |
| Sr-atad5 | 0.029 |
| Sr-hse | 0.036 |
| Sr-mmp | 0.792 |
| Sr-p53 | 0.198 |
| Vol | 364.33 |
| Dense | 0.874 |
| Flex | 0.583 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 2 |
| Toxicophores | 0 |
| Qed | 0.666 |
| Synth | 3.066 |
| Fsp3 | 0.714 |
| Mce-18 | 46.667 |
| Natural product-likeness | 0.756 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 2 |
| Gsk | Rejected |
| Goldentriangle | Accepted |