| General Information | |
|---|---|
| ZINC ID | ZINC000013781102 |
| Molecular Weight (Da) | 403 |
| SMILES | CCCCCCC(C)(C)c1cc(O)c2c(c1)O[C@@](C)(CC)[C@@H]1CC[C@@H](CO)C[C@@H]21 |
| Molecular Formula | C26O3 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 120.197 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 29 |
| LogP | 7.07 |
| Activity (Ki) in nM | 11.2202 |
| 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 | 0.708 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.77 |
| Ilogp | 4.78 |
| Xlogp3 | 7.56 |
| Wlogp | 6.69 |
| Mlogp | 4.66 |
| Silicos-it log p | 6.51 |
| Consensus log p | 6.04 |
| Esol log s | -6.72 |
| Esol solubility (mg/ml) | 0.000076 |
| Esol solubility (mol/l) | 0.00000018 |
| Esol class | Poorly sol |
| Ali log s | -8.44 |
| Ali solubility (mg/ml) | 0.00000146 |
| Ali solubility (mol/l) | 3.63E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.96 |
| Silicos-it solubility (mg/ml) | 0.0000439 |
| Silicos-it solubility (mol/l) | 0.0000001 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.39 |
| Lipinski number of violations | 1 |
| 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 | 5.01 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.866 |
| Logd | 5.497 |
| Logp | 8.173 |
| F (20%) | 0.917 |
| F (30%) | 0.926 |
| Mdck | - |
| Ppb | 99.09% |
| Vdss | 3.211 |
| Fu | 2.12% |
| Cyp1a2-inh | 0.162 |
| Cyp1a2-sub | 0.878 |
| Cyp2c19-inh | 0.422 |
| Cyp2c19-sub | 0.929 |
| Cl | 5.372 |
| T12 | 0.112 |
| H-ht | 0.567 |
| Dili | 0.06 |
| Roa | 0.143 |
| Fdamdd | 0.925 |
| Skinsen | 0.915 |
| Ec | 0.009 |
| Ei | 0.349 |
| Respiratory | 0.791 |
| Bcf | 2.022 |
| Igc50 | 5.412 |
| Lc50 | 5.621 |
| Lc50dm | 5.835 |
| Nr-ar | 0.281 |
| Nr-ar-lbd | 0.009 |
| Nr-ahr | 0.069 |
| Nr-aromatase | 0.797 |
| Nr-er | 0.184 |
| Nr-er-lbd | 0.033 |
| Nr-ppar-gamma | 0.535 |
| Sr-are | 0.583 |
| Sr-atad5 | 0.012 |
| Sr-hse | 0.136 |
| Sr-mmp | 0.966 |
| Sr-p53 | 0.828 |
| Vol | 451.044 |
| Dense | 0.892 |
| Flex | 0.5 |
| Nstereo | 4 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.476 |
| Synth | 4.095 |
| Fsp3 | 0.769 |
| Mce-18 | 72.696 |
| Natural product-likeness | 1.611 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |