| General Information | |
|---|---|
| ZINC ID | ZINC000038268665 |
| Molecular Weight (Da) | 417 |
| SMILES | COC(=O)C(C)(C)NC(=O)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2 |
| Molecular Formula | C24N2O4 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 116.532 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 30 |
| LogP | 5.203 |
| Activity (Ki) in nM | 0.302 |
| Polar Surface Area (PSA) | 77.4 |
| 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 | 0.652 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.71 |
| Ilogp | 3.94 |
| Xlogp3 | 5.15 |
| Wlogp | 3.77 |
| Mlogp | 3.26 |
| Silicos-it log p | 4.32 |
| Consensus log p | 4.09 |
| Esol log s | -5.35 |
| Esol solubility (mg/ml) | 0.00185 |
| Esol solubility (mol/l) | 0.00000443 |
| Esol class | Moderately |
| Ali log s | -6.52 |
| Ali solubility (mg/ml) | 0.000126 |
| Ali solubility (mol/l) | 0.0000003 |
| Ali class | Poorly sol |
| Silicos-it logsw | -5.42 |
| Silicos-it solubility (mg/ml) | 0.00158 |
| Silicos-it solubility (mol/l) | 0.00000378 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.18 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| 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 | 2 |
| Synthetic accessibility | 3.63 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.129 |
| Logd | 4.022 |
| Logp | 5.293 |
| F (20%) | 0.998 |
| F (30%) | 0.986 |
| Mdck | 2.17E-05 |
| Ppb | 0.9709 |
| Vdss | 0.674 |
| Fu | 0.0118 |
| Cyp1a2-inh | 0.305 |
| Cyp1a2-sub | 0.767 |
| Cyp2c19-inh | 0.844 |
| Cyp2c19-sub | 0.403 |
| Cl | 2.545 |
| T12 | 0.086 |
| H-ht | 0.822 |
| Dili | 0.46 |
| Roa | 0.178 |
| Fdamdd | 0.859 |
| Skinsen | 0.224 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.302 |
| Bcf | 1.098 |
| Igc50 | 4.948 |
| Lc50 | 4.837 |
| Lc50dm | 5.047 |
| Nr-ar | 0.016 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.398 |
| Nr-aromatase | 0.866 |
| Nr-er | 0.269 |
| Nr-er-lbd | 0.019 |
| Nr-ppar-gamma | 0.462 |
| Sr-are | 0.448 |
| Sr-atad5 | 0.01 |
| Sr-hse | 0.423 |
| Sr-mmp | 0.386 |
| Sr-p53 | 0.536 |
| Vol | 441.963 |
| Dense | 0.942 |
| Flex | 0.318 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 0.741 |
| Synth | 2.655 |
| Fsp3 | 0.708 |
| Mce-18 | 51.707 |
| Natural product-likeness | -0.916 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |