| General Information | |
|---|---|
| ZINC ID | ZINC000049872285 |
| Molecular Weight (Da) | 510 |
| SMILES | CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@@H](NC(C)=O)[C@H](C)CC |
| Molecular Formula | C30N1O5 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 144.357 |
| HBA | 5 |
| HBD | 1 |
| Rotatable Bonds | 23 |
| Heavy Atoms | 36 |
| LogP | 8.48 |
| Activity (Ki) in nM | 8511.38 |
| 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 | 0.85619664 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 0 |
| Fraction csp3 | 0.9 |
| Ilogp | 5.59 |
| Xlogp3 | 9.95 |
| Wlogp | 7.27 |
| Mlogp | 4.45 |
| Silicos-it log p | 8.59 |
| Consensus log p | 7.17 |
| Esol log s | -7.69 |
| Esol solubility (mg/ml) | 0.0000105 |
| Esol solubility (mol/l) | 2.07E-08 |
| Esol class | Poorly sol |
| Ali log s | -11.59 |
| Ali solubility (mg/ml) | 1.30E-09 |
| Ali solubility (mol/l) | 2.56E-12 |
| Ali class | Insoluble |
| Silicos-it logsw | -8.34 |
| Silicos-it solubility (mg/ml) | 0.00000232 |
| Silicos-it solubility (mol/l) | 4.56E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -2.35 |
| Lipinski number of violations | 2 |
| Ghose number of violations | 4 |
| Veber number of violations | 1 |
| Egan number of violations | 1 |
| Muegge number of violations | 2 |
| Bioavailability score | 0.17 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 2 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 5.61 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.573 |
| Logd | 4.423 |
| Logp | 8.562 |
| F (20%) | 1 |
| F (30%) | 0.999 |
| Mdck | - |
| Ppb | 97.34% |
| Vdss | 1.371 |
| Fu | 2.97% |
| Cyp1a2-inh | 0.037 |
| Cyp1a2-sub | 0.123 |
| Cyp2c19-inh | 0.394 |
| Cyp2c19-sub | 0.104 |
| Cl | 3.684 |
| T12 | 0.035 |
| H-ht | 0.533 |
| Dili | 0.831 |
| Roa | 0.018 |
| Fdamdd | 0.493 |
| Skinsen | 0.921 |
| Ec | 0.003 |
| Ei | 0.018 |
| Respiratory | 0.797 |
| Bcf | 1.077 |
| Igc50 | 5.501 |
| Lc50 | 3.965 |
| Lc50dm | 5.882 |
| Nr-ar | 0.814 |
| Nr-ar-lbd | 0.007 |
| Nr-ahr | 0.002 |
| Nr-aromatase | 0.116 |
| Nr-er | 0.265 |
| Nr-er-lbd | 0.071 |
| Nr-ppar-gamma | 0.819 |
| Sr-are | 0.173 |
| Sr-atad5 | 0.002 |
| Sr-hse | 0.061 |
| Sr-mmp | 0.292 |
| Sr-p53 | 0.152 |
| Vol | 565.918 |
| Dense | 0.9 |
| Flex | 3.429 |
| Nstereo | 5 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 4 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 3 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.123 |
| Synth | 3.938 |
| Fsp3 | 0.9 |
| Mce-18 | 22.772 |
| Natural product-likeness | 0.977 |
| Alarm nmr | 1 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |