| General Information | |
|---|---|
| ZINC ID | ZINC000034803447 |
| Molecular Weight (Da) | 252 |
| SMILES | CCCCCCCCCCCCS(=O)(=O)F |
| Molecular Formula | C12F1O2S1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 66.521 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 11 |
| Heavy Atoms | 16 |
| LogP | 4.854 |
| Activity (Ki) in nM | 6.9183 |
| 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 | 0.661 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 0 |
| Fraction csp3 | 1 |
| Ilogp | 3.18 |
| Xlogp3 | 5.72 |
| Wlogp | 5.71 |
| Mlogp | 3.18 |
| Silicos-it log p | 3.82 |
| Consensus log p | 4.32 |
| Esol log s | -4.28 |
| Esol solubility (mg/ml) | 0.0132 |
| Esol solubility (mol/l) | 0.0000522 |
| Esol class | Moderately |
| Ali log s | -6.38 |
| Ali solubility (mg/ml) | 0.000105 |
| Ali solubility (mol/l) | 0.00000041 |
| Ali class | Poorly sol |
| Silicos-it logsw | -4.93 |
| Silicos-it solubility (mg/ml) | 0.00297 |
| Silicos-it solubility (mol/l) | 0.0000118 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.78 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| Veber number of violations | 1 |
| 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 | 3.28 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.711 |
| Logd | 3.674 |
| Logp | 5.398 |
| F (20%) | 0.998 |
| F (30%) | 0.972 |
| Mdck | - |
| Ppb | 97.01% |
| Vdss | 0.859 |
| Fu | 2.82% |
| Cyp1a2-inh | 0.538 |
| Cyp1a2-sub | 0.405 |
| Cyp2c19-inh | 0.528 |
| Cyp2c19-sub | 0.582 |
| Cl | 2.954 |
| T12 | 0.134 |
| H-ht | 0.09 |
| Dili | 0.245 |
| Roa | 0.025 |
| Fdamdd | 0.014 |
| Skinsen | 0.937 |
| Ec | 0.992 |
| Ei | 0.932 |
| Respiratory | 0.939 |
| Bcf | 1.186 |
| Igc50 | 5.018 |
| Lc50 | 5.586 |
| Lc50dm | 5.08 |
| Nr-ar | 0.257 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.008 |
| Nr-aromatase | 0.556 |
| Nr-er | 0.242 |
| Nr-er-lbd | 0.029 |
| Nr-ppar-gamma | 0.385 |
| Sr-are | 0.677 |
| Sr-atad5 | 0.006 |
| Sr-hse | 0.58 |
| Sr-mmp | 0.316 |
| Sr-p53 | 0.217 |
| Vol | 258.265 |
| Dense | 0.976 |
| Flex | 5.5 |
| 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 | 0.408 |
| Synth | 2.14 |
| Fsp3 | 1 |
| Mce-18 | 0 |
| Natural product-likeness | 0.099 |
| Alarm nmr | 1 |
| Bms | 3 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |