| General Information | |
|---|---|
| ZINC ID | ZINC000029046688 |
| Molecular Weight (Da) | 363 |
| SMILES | CCS(=O)(=O)c1ccc2c(c1)nc(C(C)(C)C)n2CC1CCCCC1 |
| Molecular Formula | C20N2O2S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 101.072 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 25 |
| LogP | 5.377 |
| Activity (Ki) in nM | 0.794 |
| Polar Surface Area (PSA) | 60.34 |
| 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 | 0.49433726 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.65 |
| Ilogp | 3.32 |
| Xlogp3 | 5.05 |
| Wlogp | 5.79 |
| Mlogp | 3.68 |
| Silicos-it log p | 3.95 |
| Consensus log p | 4.36 |
| Esol log s | -5.21 |
| Esol solubility (mg/ml) | 2.26E-03 |
| Esol solubility (mol/l) | 6.23E-06 |
| Esol class | Moderately |
| Ali log s | -6.06 |
| Ali solubility (mg/ml) | 3.17E-04 |
| Ali solubility (mol/l) | 8.74E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -5.81 |
| Silicos-it solubility (mg/ml) | 5.67E-04 |
| Silicos-it solubility (mol/l) | 1.56E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.93 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| 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 | 3.2 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.367 |
| Logd | 3.857 |
| Logp | 4.717 |
| F (20%) | 0.788 |
| F (30%) | 0.902 |
| Mdck | 1.91E-05 |
| Ppb | 0.9414 |
| Vdss | 1.006 |
| Fu | 0.063 |
| Cyp1a2-inh | 0.265 |
| Cyp1a2-sub | 0.903 |
| Cyp2c19-inh | 0.867 |
| Cyp2c19-sub | 0.725 |
| Cl | 2.326 |
| T12 | 0.037 |
| H-ht | 0.508 |
| Dili | 0.798 |
| Roa | 0.107 |
| Fdamdd | 0.925 |
| Skinsen | 0.061 |
| Ec | 0.003 |
| Ei | 0.023 |
| Respiratory | 0.888 |
| Bcf | 1.748 |
| Igc50 | 4.774 |
| Lc50 | 5.427 |
| Lc50dm | 4.857 |
| Nr-ar | 0.002 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.048 |
| Nr-aromatase | 0.881 |
| Nr-er | 0.284 |
| Nr-er-lbd | 0.038 |
| Nr-ppar-gamma | 0.013 |
| Sr-are | 0.535 |
| Sr-atad5 | 0.001 |
| Sr-hse | 0.445 |
| Sr-mmp | 0.755 |
| Sr-p53 | 0.056 |
| Vol | 376.344 |
| Dense | 0.962 |
| Flex | 18 |
| Nstereo | 0.278 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 3 |
| Synth | 0.791 |
| Fsp3 | 2.41 |
| Mce-18 | 0.65 |
| Natural product-likeness | 49.636 |
| Alarm nmr | -1.68 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |