| General Information | |
|---|---|
| ZINC ID | ZINC000013781099 |
| Molecular Weight (Da) | 419 |
| SMILES | CCCCCCC(C)(C)c1cc(O)c2c(c1)O[C@@](C)(CCO)[C@@H]1CC[C@@H](CO)C[C@@H]21 |
| Molecular Formula | C26O4 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 122.082 |
| HBA | 4 |
| HBD | 3 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 30 |
| LogP | 5.721 |
| Activity (Ki) in nM | 2.291 |
| 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 | 0.685 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.77 |
| Ilogp | 4.47 |
| Xlogp3 | 6.34 |
| Wlogp | 5.67 |
| Mlogp | 3.81 |
| Silicos-it log p | 5.91 |
| Consensus log p | 5.24 |
| Esol log s | -5.98 |
| Esol solubility (mg/ml) | 0.000435 |
| Esol solubility (mol/l) | 0.00000104 |
| Esol class | Moderately |
| Ali log s | -7.6 |
| Ali solubility (mg/ml) | 0.0000106 |
| Ali solubility (mol/l) | 2.52E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.39 |
| Silicos-it solubility (mg/ml) | 0.000171 |
| Silicos-it solubility (mol/l) | 0.0000004 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.35 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 2 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| 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 | 5.1 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.804 |
| Logd | 4.759 |
| Logp | 7.044 |
| F (20%) | 0.493 |
| F (30%) | 0.224 |
| Mdck | 1.73E-05 |
| Ppb | 0.9865 |
| Vdss | 2.217 |
| Fu | 0.0197 |
| Cyp1a2-inh | 0.154 |
| Cyp1a2-sub | 0.816 |
| Cyp2c19-inh | 0.255 |
| Cyp2c19-sub | 0.831 |
| Cl | 6.946 |
| T12 | 0.177 |
| H-ht | 0.528 |
| Dili | 0.03 |
| Roa | 0.08 |
| Fdamdd | 0.925 |
| Skinsen | 0.924 |
| Ec | 0.005 |
| Ei | 0.115 |
| Respiratory | 0.895 |
| Bcf | 1.748 |
| Igc50 | 5.257 |
| Lc50 | 4.952 |
| Lc50dm | 5.056 |
| Nr-ar | 0.331 |
| Nr-ar-lbd | 0.007 |
| Nr-ahr | 0.081 |
| Nr-aromatase | 0.846 |
| Nr-er | 0.156 |
| Nr-er-lbd | 0.015 |
| Nr-ppar-gamma | 0.3 |
| Sr-are | 0.68 |
| Sr-atad5 | 0.01 |
| Sr-hse | 0.682 |
| Sr-mmp | 0.949 |
| Sr-p53 | 0.885 |
| Vol | 459.834 |
| Dense | 0.91 |
| Flex | 0.562 |
| 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 | 0.452 |
| Synth | 4.164 |
| Fsp3 | 0.769 |
| Mce-18 | 72.696 |
| Natural product-likeness | 1.736 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 2 |
| Gsk | Rejected |
| Goldentriangle | Accepted |