| General Information | |
|---|---|
| ZINC ID | ZINC000036294655 |
| Molecular Weight (Da) | 375 |
| SMILES | CCCCCCCC(C)(C)c1ccc([C@@H]2C[C@H](O)CC[C@H]2CCCO)cc1 |
| Molecular Formula | C25O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 115.869 |
| HBA | 2 |
| HBD | 2 |
| Rotatable Bonds | 11 |
| Heavy Atoms | 27 |
| LogP | 6.86 |
| Activity (Ki) in nM | 173.78 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 0.92373961 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.76 |
| Ilogp | 4.58 |
| Xlogp3 | 7.03 |
| Wlogp | 6.34 |
| Mlogp | 4.8 |
| Silicos-it log p | 6.63 |
| Consensus log p | 5.88 |
| Esol log s | -6.03 |
| Esol solubility (mg/ml) | 0.00035 |
| Esol solubility (mol/l) | 0.00000093 |
| Esol class | Poorly sol |
| Ali log s | -7.7 |
| Ali solubility (mg/ml) | 0.00000755 |
| Ali solubility (mol/l) | 2.01E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.02 |
| Silicos-it solubility (mg/ml) | 0.0000359 |
| Silicos-it solubility (mol/l) | 9.59E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.59 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| Veber number of violations | 1 |
| 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 | 3 |
| Synthetic accessibility | 3.75 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.907 |
| Logd | 4.983 |
| Logp | 7.405 |
| F (20%) | 0.229 |
| F (30%) | 0.661 |
| Mdck | 1.28E-05 |
| Ppb | 0.9793 |
| Vdss | 1.281 |
| Fu | 0.0183 |
| Cyp1a2-inh | 0.144 |
| Cyp1a2-sub | 0.782 |
| Cyp2c19-inh | 0.456 |
| Cyp2c19-sub | 0.432 |
| Cl | 6.046 |
| T12 | 0.042 |
| H-ht | 0.134 |
| Dili | 0.035 |
| Roa | 0.044 |
| Fdamdd | 0.63 |
| Skinsen | 0.955 |
| Ec | 0.785 |
| Ei | 0.97 |
| Respiratory | 0.055 |
| Bcf | 2.495 |
| Igc50 | 5.444 |
| Lc50 | 6.279 |
| Lc50dm | 5.465 |
| Nr-ar | 0.149 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.003 |
| Nr-aromatase | 0.406 |
| Nr-er | 0.291 |
| Nr-er-lbd | 0.06 |
| Nr-ppar-gamma | 0.082 |
| Sr-are | 0.417 |
| Sr-atad5 | 0.002 |
| Sr-hse | 0.205 |
| Sr-mmp | 0.59 |
| Sr-p53 | 0.14 |
| Vol | 433.514 |
| Dense | 0.863 |
| Flex | 0.917 |
| Nstereo | 3 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 2 |
| Toxicophores | 0 |
| Qed | 0.444 |
| Synth | 3.403 |
| Fsp3 | 0.76 |
| Mce-18 | 45.818 |
| Natural product-likeness | 1.143 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 2 |
| Gsk | Rejected |
| Goldentriangle | Accepted |