| General Information | |
|---|---|
| ZINC ID | ZINC000049872151 |
| Molecular Weight (Da) | 466 |
| SMILES | CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@@H]1CCC(=O)N1 |
| Molecular Formula | C27N1O5 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 128.907 |
| HBA | 5 |
| HBD | 1 |
| Rotatable Bonds | 20 |
| Heavy Atoms | 33 |
| LogP | 7.087 |
| Activity (Ki) in nM | 2570.4 |
| Polar Surface Area (PSA) | 81.7 |
| 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 | 0.696 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 0 |
| Fraction csp3 | 0.89 |
| Ilogp | 4.79 |
| Xlogp3 | 8.33 |
| Wlogp | 5.62 |
| Mlogp | 3.86 |
| Silicos-it log p | 7.3 |
| Consensus log p | 5.98 |
| Esol log s | -6.66 |
| Esol solubility (mg/ml) | 0.000103 |
| Esol solubility (mol/l) | 0.00000022 |
| Esol class | Poorly sol |
| Ali log s | -9.91 |
| Ali solubility (mg/ml) | 5.72E-08 |
| Ali solubility (mol/l) | 1.23E-10 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.54 |
| Silicos-it solubility (mg/ml) | 0.0000133 |
| Silicos-it solubility (mol/l) | 2.85E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.23 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 3 |
| Veber number of violations | 1 |
| Egan number of violations | 0 |
| Muegge number of violations | 2 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 2 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 5.13 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3 |
| Logd | 4.732 |
| Logp | 7.929 |
| F (20%) | 1 |
| F (30%) | 0.95 |
| Mdck | - |
| Ppb | 97.89% |
| Vdss | 1.463 |
| Fu | 2.02% |
| Cyp1a2-inh | 0.057 |
| Cyp1a2-sub | 0.495 |
| Cyp2c19-inh | 0.487 |
| Cyp2c19-sub | 0.062 |
| Cl | 4.326 |
| T12 | 0.2 |
| H-ht | 0.274 |
| Dili | 0.183 |
| Roa | 0.056 |
| Fdamdd | 0.951 |
| Skinsen | 0.882 |
| Ec | 0.004 |
| Ei | 0.377 |
| Respiratory | 0.958 |
| Bcf | 1.3 |
| Igc50 | 5.445 |
| Lc50 | 5.201 |
| Lc50dm | 5.612 |
| Nr-ar | 0.362 |
| Nr-ar-lbd | 0.007 |
| Nr-ahr | 0.059 |
| Nr-aromatase | 0.655 |
| Nr-er | 0.755 |
| Nr-er-lbd | 0.824 |
| Nr-ppar-gamma | 0.908 |
| Sr-are | 0.265 |
| Sr-atad5 | 0.01 |
| Sr-hse | 0.75 |
| Sr-mmp | 0.957 |
| Sr-p53 | 0.437 |
| Vol | 505.474 |
| Dense | 0.921 |
| Flex | 2 |
| Nstereo | 4 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 4 |
| Surechembl | 1 |
| Nonbiodegradable | 1 |
| Skin sensitization | 3 |
| Acute aquatic toxicity | - |
| Toxicophores | 3 |
| Qed | 0.11 |
| Synth | 4.285 |
| Fsp3 | 0.815 |
| Mce-18 | 40.061 |
| Natural product-likeness | 1.113 |
| Alarm nmr | 1 |
| Bms | 3 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |