| General Information | |
|---|---|
| ZINC ID | ZINC000049888848 |
| Molecular Weight (Da) | 196 |
| SMILES | CCCCCCCCS(=O)(=O)F |
| Molecular Formula | C8F1O2S1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 48.117 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 12 |
| LogP | 3.029 |
| Activity (Ki) in nM | 1288.25 |
| Polar Surface Area (PSA) | 42.52 |
| 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 | 0.66166496 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 0 |
| Fraction csp3 | 1 |
| Ilogp | 2.31 |
| Xlogp3 | 3.56 |
| Wlogp | 4.15 |
| Mlogp | 2.01 |
| Silicos-it log p | 2.13 |
| Consensus log p | 2.83 |
| Esol log s | -2.84 |
| Esol solubility (mg/ml) | 0.285 |
| Esol solubility (mol/l) | 0.00145 |
| Esol class | Soluble |
| Ali log s | -4.14 |
| Ali solubility (mg/ml) | 0.0143 |
| Ali solubility (mol/l) | 0.0000727 |
| Ali class | Moderately |
| Silicos-it logsw | -3.31 |
| Silicos-it solubility (mg/ml) | 0.0964 |
| Silicos-it solubility (mol/l) | 0.000491 |
| Silicos-it class | Soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.97 |
| 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 | 2.87 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.276 |
| Logd | 2.772 |
| Logp | 3.537 |
| F (20%) | 0.97 |
| F (30%) | 0.188 |
| Mdck | - |
| Ppb | 90.06% |
| Vdss | 0.671 |
| Fu | 16.57% |
| Cyp1a2-inh | 0.548 |
| Cyp1a2-sub | 0.776 |
| Cyp2c19-inh | 0.382 |
| Cyp2c19-sub | 0.865 |
| Cl | 3.652 |
| T12 | 0.289 |
| H-ht | 0.183 |
| Dili | 0.153 |
| Roa | 0.084 |
| Fdamdd | 0.013 |
| Skinsen | 0.884 |
| Ec | 0.993 |
| Ei | 0.945 |
| Respiratory | 0.781 |
| Bcf | 0.575 |
| Igc50 | 4.056 |
| Lc50 | 4.279 |
| Lc50dm | 4.356 |
| Nr-ar | 0.097 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.009 |
| Nr-aromatase | 0.143 |
| Nr-er | 0.114 |
| Nr-er-lbd | 0.059 |
| Nr-ppar-gamma | 0.107 |
| Sr-are | 0.569 |
| Sr-atad5 | 0.008 |
| Sr-hse | 0.369 |
| Sr-mmp | 0.057 |
| Sr-p53 | 0.271 |
| Vol | 189.081 |
| Dense | 1.037 |
| Flex | 3.5 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 4 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.463 |
| Synth | 2.224 |
| Fsp3 | 1 |
| Mce-18 | 0 |
| Natural product-likeness | 0.132 |
| Alarm nmr | 1 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Accepted |
| Goldentriangle | Rejected |