| General Information | |
|---|---|
| ZINC ID | ZINC000058541674 |
| Molecular Weight (Da) | 333 |
| SMILES | CCCCCCC(C)(C)c1ccc([C@H]2CCC[C@@H](O)C2)c(OC)c1 |
| Molecular Formula | C22O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 102.052 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 24 |
| LogP | 6.449 |
| Activity (Ki) in nM | 812.831 |
| 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 | |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 0.9105159 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.73 |
| Ilogp | 4.15 |
| Xlogp3 | 7.01 |
| Wlogp | 5.96 |
| Mlogp | 4.44 |
| Silicos-it log p | 5.97 |
| Consensus log p | 5.51 |
| Esol log s | -5.97 |
| Esol solubility (mg/ml) | 3.52E-04 |
| Esol solubility (mol/l) | 1.06E-06 |
| Esol class | Moderately |
| Ali log s | -7.44 |
| Ali solubility (mg/ml) | 1.20E-05 |
| Ali solubility (mol/l) | 3.60E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.36 |
| Silicos-it solubility (mg/ml) | 1.44E-04 |
| Silicos-it solubility (mol/l) | 4.35E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.35 |
| 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 | 3.65 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.91 |
| Logd | 4.933 |
| Logp | 7.156 |
| F (20%) | 0.999 |
| F (30%) | 0.979 |
| Mdck | 1.45E-05 |
| Ppb | 0.9762 |
| Vdss | 2.69 |
| Fu | 0.0199 |
| Cyp1a2-inh | 0.322 |
| Cyp1a2-sub | 0.948 |
| Cyp2c19-inh | 0.585 |
| Cyp2c19-sub | 0.906 |
| Cl | 7.007 |
| T12 | 0.061 |
| H-ht | 0.139 |
| Dili | 0.329 |
| Roa | 0.064 |
| Fdamdd | 0.966 |
| Skinsen | 0.943 |
| Ec | 0.364 |
| Ei | 0.932 |
| Respiratory | 0.27 |
| Bcf | 2.593 |
| Igc50 | 5.312 |
| Lc50 | 6.334 |
| Lc50dm | 6.038 |
| Nr-ar | 0.72 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.006 |
| Nr-aromatase | 0.287 |
| Nr-er | 0.289 |
| Nr-er-lbd | 0.084 |
| Nr-ppar-gamma | 0.288 |
| Sr-are | 0.284 |
| Sr-atad5 | 0.007 |
| Sr-hse | 0.07 |
| Sr-mmp | 0.603 |
| Sr-p53 | 0.112 |
| Vol | 381.626 |
| Dense | 0.871 |
| Flex | 12 |
| Nstereo | 0.667 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 2 |
| Qed | 0 |
| Synth | 0.595 |
| Fsp3 | 3.069 |
| Mce-18 | 0.727 |
| Natural product-likeness | 46.421 |
| Alarm nmr | 0.768 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |