| General Information | |
|---|---|
| ZINC ID | ZINC000028862020 |
| Molecular Weight (Da) | 351 |
| SMILES | C=CCn1c(C)c(C(C)(C)C)s/c1=NS(=O)(=O)c1ccccc1 |
| Molecular Formula | C17N2O2S2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 95.324 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 23 |
| LogP | 5.281 |
| Activity (Ki) in nM | 75.858 |
| 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 | 1.19528377 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.35 |
| Ilogp | 3.32 |
| Xlogp3 | 4.55 |
| Wlogp | 4.71 |
| Mlogp | 3.07 |
| Silicos-it log p | 4.72 |
| Consensus log p | 4.07 |
| Esol log s | -4.9 |
| Esol solubility (mg/ml) | 4.38E-03 |
| Esol solubility (mol/l) | 1.25E-05 |
| Esol class | Moderately |
| Ali log s | -6.12 |
| Ali solubility (mg/ml) | 2.65E-04 |
| Ali solubility (mol/l) | 7.55E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -5.37 |
| Silicos-it solubility (mg/ml) | 1.49E-03 |
| Silicos-it solubility (mol/l) | 4.26E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.21 |
| 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 | 2 |
| Synthetic accessibility | 3.98 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.504 |
| Logd | 1.661 |
| Logp | 3.743 |
| F (20%) | 0.172 |
| F (30%) | 0.018 |
| Mdck | 3.17E-05 |
| Ppb | 0.9933 |
| Vdss | 0.641 |
| Fu | 0.0123 |
| Cyp1a2-inh | 0.625 |
| Cyp1a2-sub | 0.24 |
| Cyp2c19-inh | 0.968 |
| Cyp2c19-sub | 0.894 |
| Cl | 0.576 |
| T12 | 0.073 |
| H-ht | 0.057 |
| Dili | 0.981 |
| Roa | 0.172 |
| Fdamdd | 0.369 |
| Skinsen | 0.152 |
| Ec | 0.003 |
| Ei | 0.105 |
| Respiratory | 0.097 |
| Bcf | 0.789 |
| Igc50 | 3.414 |
| Lc50 | 4.668 |
| Lc50dm | 4.442 |
| Nr-ar | 0.009 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.046 |
| Nr-aromatase | 0.013 |
| Nr-er | 0.07 |
| Nr-er-lbd | 0.011 |
| Nr-ppar-gamma | 0.042 |
| Sr-are | 0.385 |
| Sr-atad5 | 0.002 |
| Sr-hse | 0.006 |
| Sr-mmp | 0.561 |
| Sr-p53 | 0.002 |
| Vol | 346.249 |
| Dense | 1.011 |
| Flex | 15 |
| Nstereo | 0.333 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 2 |
| Synth | 0.791 |
| Fsp3 | 2.706 |
| Mce-18 | 0.353 |
| Natural product-likeness | 17 |
| Alarm nmr | -1.417 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |