| General Information | |
|---|---|
| ZINC ID | ZINC000044361090 |
| Molecular Weight (Da) | 454 |
| SMILES | CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)CNC(C)=O |
| Molecular Formula | C26N1O5 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 126.267 |
| HBA | 5 |
| HBD | 1 |
| Rotatable Bonds | 21 |
| Heavy Atoms | 32 |
| LogP | 6.696 |
| Activity (Ki) in nM | 2290.87 |
| 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 | 0.601 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 0 |
| Fraction csp3 | 0.88 |
| Ilogp | 5.12 |
| Xlogp3 | 8.23 |
| Wlogp | 5.86 |
| Mlogp | 3.66 |
| Silicos-it log p | 7.2 |
| Consensus log p | 6.01 |
| Esol log s | -6.39 |
| Esol solubility (mg/ml) | 0.000187 |
| Esol solubility (mol/l) | 0.00000041 |
| Esol class | Poorly sol |
| Ali log s | -9.81 |
| Ali solubility (mg/ml) | 7.07E-08 |
| Ali solubility (mol/l) | 1.56E-10 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.53 |
| Silicos-it solubility (mg/ml) | 0.0000134 |
| Silicos-it solubility (mol/l) | 2.94E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.22 |
| 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 | 4.94 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.447 |
| Logd | 4.155 |
| Logp | 7.14 |
| F (20%) | 0.999 |
| F (30%) | 0.999 |
| Mdck | - |
| Ppb | 96.58% |
| Vdss | 0.987 |
| Fu | 2.92% |
| Cyp1a2-inh | 0.055 |
| Cyp1a2-sub | 0.093 |
| Cyp2c19-inh | 0.529 |
| Cyp2c19-sub | 0.082 |
| Cl | 3.689 |
| T12 | 0.131 |
| H-ht | 0.182 |
| Dili | 0.538 |
| Roa | 0.012 |
| Fdamdd | 0.678 |
| Skinsen | 0.958 |
| Ec | 0.009 |
| Ei | 0.026 |
| Respiratory | 0.61 |
| Bcf | 0.826 |
| Igc50 | 5.333 |
| Lc50 | 3.852 |
| Lc50dm | 4.623 |
| Nr-ar | 0.892 |
| Nr-ar-lbd | 0.01 |
| Nr-ahr | 0.005 |
| Nr-aromatase | 0.04 |
| Nr-er | 0.267 |
| Nr-er-lbd | 0.015 |
| Nr-ppar-gamma | 0.885 |
| Sr-are | 0.108 |
| Sr-atad5 | 0.005 |
| Sr-hse | 0.038 |
| Sr-mmp | 0.159 |
| Sr-p53 | 0.089 |
| Vol | 496.734 |
| Dense | 0.913 |
| Flex | 3.143 |
| Nstereo | 3 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 4 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 3 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.184 |
| Synth | 3.545 |
| Fsp3 | 0.885 |
| Mce-18 | 18.735 |
| Natural product-likeness | 0.962 |
| Alarm nmr | 1 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |