| General Information | |
|---|---|
| ZINC ID | ZINC000013781100 |
| Molecular Weight (Da) | 433 |
| SMILES | CCCCCCC(C)(C)c1cc(O)c2c(c1)O[C@@](C)(CCCO)[C@@H]1CC[C@@H](CO)C[C@@H]21 |
| Molecular Formula | C27O4 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 126.726 |
| HBA | 4 |
| HBD | 3 |
| Rotatable Bonds | 10 |
| Heavy Atoms | 31 |
| LogP | 6.301 |
| Activity (Ki) in nM | 3.388 |
| Polar Surface Area (PSA) | 69.92 |
| 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 | 0.733 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.78 |
| Ilogp | 4.76 |
| Xlogp3 | 6.7 |
| Wlogp | 6.06 |
| Mlogp | 4.01 |
| Silicos-it log p | 6.33 |
| Consensus log p | 5.57 |
| Esol log s | -6.23 |
| Esol solubility (mg/ml) | 0.000257 |
| Esol solubility (mol/l) | 0.00000059 |
| Esol class | Poorly sol |
| Ali log s | -7.97 |
| Ali solubility (mg/ml) | 0.00000461 |
| Ali solubility (mol/l) | 1.07E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.78 |
| Silicos-it solubility (mg/ml) | 0.0000715 |
| Silicos-it solubility (mol/l) | 0.00000016 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.18 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 2 |
| 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 | 3 |
| Synthetic accessibility | 5.25 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.823 |
| Logd | 4.863 |
| Logp | 7.306 |
| F (20%) | 0.846 |
| F (30%) | 0.545 |
| Mdck | 1.71E-05 |
| Ppb | 0.9847 |
| Vdss | 2.177 |
| Fu | 0.0183 |
| Cyp1a2-inh | 0.15 |
| Cyp1a2-sub | 0.827 |
| Cyp2c19-inh | 0.223 |
| Cyp2c19-sub | 0.85 |
| Cl | 6.875 |
| T12 | 0.166 |
| H-ht | 0.57 |
| Dili | 0.029 |
| Roa | 0.077 |
| Fdamdd | 0.901 |
| Skinsen | 0.934 |
| Ec | 0.004 |
| Ei | 0.097 |
| Respiratory | 0.839 |
| Bcf | 1.824 |
| Igc50 | 5.305 |
| Lc50 | 5.087 |
| Lc50dm | 5.204 |
| Nr-ar | 0.248 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.083 |
| Nr-aromatase | 0.835 |
| Nr-er | 0.16 |
| Nr-er-lbd | 0.016 |
| Nr-ppar-gamma | 0.524 |
| Sr-are | 0.687 |
| Sr-atad5 | 0.009 |
| Sr-hse | 0.645 |
| Sr-mmp | 0.95 |
| Sr-p53 | 0.888 |
| Vol | 477.13 |
| Dense | 0.906 |
| Flex | 0.625 |
| Nstereo | 4 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 2 |
| Toxicophores | 1 |
| Qed | 0.393 |
| Synth | 4.137 |
| Fsp3 | 0.778 |
| Mce-18 | 72.417 |
| Natural product-likeness | 1.727 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 2 |
| Gsk | Rejected |
| Goldentriangle | Accepted |