| General Information | |
|---|---|
| ZINC ID | ZINC000042875368 |
| Molecular Weight (Da) | 454 |
| SMILES | CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)CCNC=O |
| Molecular Formula | C26N1O5 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 126.894 |
| HBA | 5 |
| HBD | 1 |
| Rotatable Bonds | 22 |
| Heavy Atoms | 32 |
| LogP | 7.06 |
| Activity (Ki) in nM | 6456.542 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | - |
| Androgen receptor binding | - |
| Plasma protein binding | 0.76029098 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 0 |
| Fraction csp3 | 0.88 |
| Ilogp | 5.14 |
| Xlogp3 | 8.14 |
| Wlogp | 5.86 |
| Mlogp | 4.07 |
| Silicos-it log p | 7.35 |
| Consensus log p | 6.11 |
| Esol log s | -6.26 |
| Esol solubility (mg/ml) | 0.000248 |
| Esol solubility (mol/l) | 0.00000054 |
| Esol class | Poorly sol |
| Ali log s | -9.71 |
| Ali solubility (mg/ml) | 8.77E-08 |
| Ali solubility (mol/l) | 1.93E-10 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.55 |
| Silicos-it solubility (mg/ml) | 0.0000128 |
| Silicos-it solubility (mol/l) | 2.83E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.29 |
| 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 | 3 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 4.93 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.139 |
| Logd | 4.173 |
| Logp | 7.484 |
| F (20%) | 0.999 |
| F (30%) | 0.999 |
| Mdck | 2.55E-05 |
| Ppb | 0.9385 |
| Vdss | 1.056 |
| Fu | 0.0266 |
| Cyp1a2-inh | 0.099 |
| Cyp1a2-sub | 0.128 |
| Cyp2c19-inh | 0.563 |
| Cyp2c19-sub | 0.064 |
| Cl | 5.475 |
| T12 | 0.077 |
| H-ht | 0.085 |
| Dili | 0.542 |
| Roa | 0.009 |
| Fdamdd | 0.927 |
| Skinsen | 0.962 |
| Ec | 0.004 |
| Ei | 0.04 |
| Respiratory | 0.557 |
| Bcf | 0.716 |
| Igc50 | 5.32 |
| Lc50 | 3.635 |
| Lc50dm | 4.924 |
| Nr-ar | 0.833 |
| Nr-ar-lbd | 0.009 |
| Nr-ahr | 0.005 |
| Nr-aromatase | 0.062 |
| Nr-er | 0.371 |
| Nr-er-lbd | 0.046 |
| Nr-ppar-gamma | 0.96 |
| Sr-are | 0.163 |
| Sr-atad5 | 0.007 |
| Sr-hse | 0.031 |
| Sr-mmp | 0.143 |
| Sr-p53 | 0.206 |
| Vol | 496.734 |
| Dense | 0.913 |
| Flex | 3.286 |
| Nstereo | 3 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 4 |
| Surechembl | 2 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 2 |
| Toxicophores | 3 |
| Qed | 0.126 |
| Synth | 3.706 |
| Fsp3 | 0.885 |
| Mce-18 | 16.653 |
| Natural product-likeness | 1.124 |
| Alarm nmr | 2 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 2 |
| Gsk | Rejected |
| Goldentriangle | Accepted |