| General Information | |
|---|---|
| ZINC ID | ZINC000072109230 |
| Molecular Weight (Da) | 306 |
| SMILES | CCS(=O)(=O)c1ccc2c(c1)nc(C(C)C)n2CC1CC1 |
| Molecular Formula | C16N2O2S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 82.926 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 21 |
| LogP | 3.591 |
| Activity (Ki) in nM | 131.826 |
| 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 | 0.44581383 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.56 |
| Ilogp | 2.7 |
| Xlogp3 | 2.88 |
| Wlogp | 4.38 |
| Mlogp | 2.74 |
| Silicos-it log p | 2.96 |
| Consensus log p | 3.13 |
| Esol log s | -3.54 |
| Esol solubility (mg/ml) | 8.81E-02 |
| Esol solubility (mol/l) | 2.87E-04 |
| Esol class | Soluble |
| Ali log s | -3.81 |
| Ali solubility (mg/ml) | 4.78E-02 |
| Ali solubility (mol/l) | 1.56E-04 |
| Ali class | Soluble |
| Silicos-it logsw | -4.62 |
| Silicos-it solubility (mg/ml) | 7.42E-03 |
| Silicos-it solubility (mol/l) | 2.42E-05 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.12 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 0 |
| Synthetic accessibility | 2.73 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.426 |
| Logd | 2.742 |
| Logp | 2.918 |
| F (20%) | 0.011 |
| F (30%) | 0.019 |
| Mdck | 2.85E-05 |
| Ppb | 0.7295 |
| Vdss | 1.071 |
| Fu | 0.2643 |
| Cyp1a2-inh | 0.374 |
| Cyp1a2-sub | 0.906 |
| Cyp2c19-inh | 0.858 |
| Cyp2c19-sub | 0.878 |
| Cl | 2.008 |
| T12 | 0.056 |
| H-ht | 0.86 |
| Dili | 0.915 |
| Roa | 0.149 |
| Fdamdd | 0.928 |
| Skinsen | 0.048 |
| Ec | 0.003 |
| Ei | 0.036 |
| Respiratory | 0.886 |
| Bcf | 1.406 |
| Igc50 | 3.836 |
| Lc50 | 4.817 |
| Lc50dm | 4.878 |
| Nr-ar | 0.008 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.077 |
| Nr-aromatase | 0.191 |
| Nr-er | 0.172 |
| Nr-er-lbd | 0.076 |
| Nr-ppar-gamma | 0.004 |
| Sr-are | 0.12 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.121 |
| Sr-mmp | 0.128 |
| Sr-p53 | 0.045 |
| Vol | 307.16 |
| Dense | 0.997 |
| Flex | 15 |
| Nstereo | 0.333 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 3 |
| Synth | 0.851 |
| Fsp3 | 2.347 |
| Mce-18 | 0.562 |
| Natural product-likeness | 42.56 |
| Alarm nmr | -1.869 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Accepted |
| Goldentriangle | Accepted |