| General Information | |
|---|---|
| ZINC ID | ZINC000028527959 |
| Molecular Weight (Da) | 546 |
| SMILES | C[C@H](NS(C)(=O)=O)c1ccc(C(=O)c2ccc(OC(F)(F)F)cc2S(=O)(=O)c2ccccc2F)cc1 |
| Molecular Formula | C23F4N1O6S2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 124.264 |
| HBA | 6 |
| HBD | 1 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 36 |
| LogP | 5.958 |
| Activity (Ki) in nM | 177.828 |
| Polar Surface Area (PSA) | 123.37 |
| 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 | 0.92594164 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.17 |
| Ilogp | 2.74 |
| Xlogp3 | 4.64 |
| Wlogp | 7.92 |
| Mlogp | 2.87 |
| Silicos-it log p | 4.08 |
| Consensus log p | 4.45 |
| Esol log s | -5.92 |
| Esol solubility (mg/ml) | 6.54E-04 |
| Esol solubility (mol/l) | 1.20E-06 |
| Esol class | Moderately |
| Ali log s | -6.96 |
| Ali solubility (mg/ml) | 6.02E-05 |
| Ali solubility (mol/l) | 1.10E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.78 |
| Silicos-it solubility (mg/ml) | 9.07E-07 |
| Silicos-it solubility (mol/l) | 1.66E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.33 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 2 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 4.09 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.668 |
| Logd | 3.273 |
| Logp | 4.48 |
| F (20%) | 0.002 |
| F (30%) | 0.002 |
| Mdck | 1.76E-05 |
| Ppb | 1.0087 |
| Vdss | 0.37 |
| Fu | 0.0095 |
| Cyp1a2-inh | 0.194 |
| Cyp1a2-sub | 0.55 |
| Cyp2c19-inh | 0.687 |
| Cyp2c19-sub | 0.102 |
| Cl | 1.999 |
| T12 | 0.02 |
| H-ht | 0.991 |
| Dili | 0.996 |
| Roa | 0.763 |
| Fdamdd | 0.984 |
| Skinsen | 0.013 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.159 |
| Bcf | 0.871 |
| Igc50 | 4.487 |
| Lc50 | 4.601 |
| Lc50dm | 5.941 |
| Nr-ar | 0 |
| Nr-ar-lbd | 0.013 |
| Nr-ahr | 0.113 |
| Nr-aromatase | 0.175 |
| Nr-er | 0.076 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.011 |
| Sr-are | 0.665 |
| Sr-atad5 | 0.006 |
| Sr-hse | 0.003 |
| Sr-mmp | 0.582 |
| Sr-p53 | 0.01 |
| Vol | 479.357 |
| Dense | 1.137 |
| Flex | 23 |
| Nstereo | 0.391 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 3 |
| Qed | 1 |
| Synth | 0.332 |
| Fsp3 | 3.038 |
| Mce-18 | 0.174 |
| Natural product-likeness | 54 |
| Alarm nmr | -1.284 |
| Bms | 5 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Accepted |
| Goldentriangle | Rejected |