| General Information | |
|---|---|
| ZINC ID | ZINC000028825567 |
| Molecular Weight (Da) | 369 |
| SMILES | CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)c1ccc(O)cc1-2 |
| Molecular Formula | C24O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 110.327 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 27 |
| LogP | 6.815 |
| Activity (Ki) in nM | 2.5704 |
| Polar Surface Area (PSA) | 49.69 |
| 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 | 1.123 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.5 |
| Ilogp | 3.99 |
| Xlogp3 | 7.35 |
| Wlogp | 6.53 |
| Mlogp | 4.26 |
| Silicos-it log p | 6.42 |
| Consensus log p | 5.71 |
| Esol log s | -6.69 |
| Esol solubility (mg/ml) | 0.0000756 |
| Esol solubility (mol/l) | 0.0000002 |
| Esol class | Poorly sol |
| Ali log s | -8.22 |
| Ali solubility (mg/ml) | 0.00000221 |
| Ali solubility (mol/l) | 0 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.72 |
| Silicos-it solubility (mg/ml) | 0.00000701 |
| Silicos-it solubility (mol/l) | 0.00000001 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.33 |
| 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 | 3.78 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.736 |
| Logd | 4.967 |
| Logp | 7.463 |
| F (20%) | 0.999 |
| F (30%) | 0.994 |
| Mdck | - |
| Ppb | 100.04% |
| Vdss | 4.66 |
| Fu | 1.09% |
| Cyp1a2-inh | 0.636 |
| Cyp1a2-sub | 0.637 |
| Cyp2c19-inh | 0.869 |
| Cyp2c19-sub | 0.126 |
| Cl | 3.847 |
| T12 | 0.062 |
| H-ht | 0.133 |
| Dili | 0.626 |
| Roa | 0.101 |
| Fdamdd | 0.86 |
| Skinsen | 0.511 |
| Ec | 0.003 |
| Ei | 0.864 |
| Respiratory | 0.836 |
| Bcf | 2.191 |
| Igc50 | 5.436 |
| Lc50 | 6.199 |
| Lc50dm | 6.222 |
| Nr-ar | 0.06 |
| Nr-ar-lbd | 0.014 |
| Nr-ahr | 0.697 |
| Nr-aromatase | 0.912 |
| Nr-er | 0.937 |
| Nr-er-lbd | 0.976 |
| Nr-ppar-gamma | 0.954 |
| Sr-are | 0.888 |
| Sr-atad5 | 0.013 |
| Sr-hse | 0.943 |
| Sr-mmp | 0.993 |
| Sr-p53 | 0.924 |
| Vol | 408.543 |
| Dense | 0.901 |
| Flex | 0.375 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.562 |
| Synth | 2.799 |
| Fsp3 | 0.5 |
| Mce-18 | 45.222 |
| Natural product-likeness | 1.276 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |