| General Information | |
|---|---|
| ZINC ID | ZINC000028862042 |
| Molecular Weight (Da) | 348 |
| SMILES | C#CCn1c(C)c(C(C)(C)C)s/c1=NS(=O)(=O)c1ccccc1 |
| Molecular Formula | C17N2O2S2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 90.817 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 23 |
| LogP | 5.856 |
| Activity (Ki) in nM | 208.93 |
| Polar Surface Area (PSA) | 88.05 |
| 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 | 0.72433483 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.35 |
| Ilogp | 3.32 |
| Xlogp3 | 4.02 |
| Wlogp | 4.24 |
| Mlogp | 3.07 |
| Silicos-it log p | 4.56 |
| Consensus log p | 3.84 |
| Esol log s | -4.62 |
| Esol solubility (mg/ml) | 8.30E-03 |
| Esol solubility (mol/l) | 2.38E-05 |
| Esol class | Moderately |
| Ali log s | -5.57 |
| Ali solubility (mg/ml) | 9.34E-04 |
| Ali solubility (mol/l) | 2.68E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -5.01 |
| Silicos-it solubility (mg/ml) | 3.41E-03 |
| Silicos-it solubility (mol/l) | 9.79E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.57 |
| 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 | 1 |
| Leadlikeness number of violations | 1 |
| Synthetic accessibility | 3.87 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.622 |
| Logd | 1.548 |
| Logp | 3.387 |
| F (20%) | 0.688 |
| F (30%) | 0.029 |
| Mdck | 3.00E-05 |
| Ppb | 0.9864 |
| Vdss | 0.817 |
| Fu | 0.0264 |
| Cyp1a2-inh | 0.495 |
| Cyp1a2-sub | 0.355 |
| Cyp2c19-inh | 0.962 |
| Cyp2c19-sub | 0.888 |
| Cl | 0.784 |
| T12 | 0.069 |
| H-ht | 0.381 |
| Dili | 0.99 |
| Roa | 0.088 |
| Fdamdd | 0.291 |
| Skinsen | 0.296 |
| Ec | 0.003 |
| Ei | 0.039 |
| Respiratory | 0.193 |
| Bcf | 0.851 |
| Igc50 | 3.251 |
| Lc50 | 4.153 |
| Lc50dm | 4.333 |
| Nr-ar | 0.006 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.058 |
| Nr-aromatase | 0.016 |
| Nr-er | 0.076 |
| Nr-er-lbd | 0.009 |
| Nr-ppar-gamma | 0.051 |
| Sr-are | 0.66 |
| Sr-atad5 | 0.002 |
| Sr-hse | 0.006 |
| Sr-mmp | 0.565 |
| Sr-p53 | 0.003 |
| Vol | 343.612 |
| Dense | 1.013 |
| Flex | 15 |
| Nstereo | 0.267 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.801 |
| Fsp3 | 2.844 |
| Mce-18 | 0.353 |
| Natural product-likeness | 17 |
| Alarm nmr | -1.628 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |