| General Information | |
|---|---|
| ZINC ID | ZINC000028528025 |
| Molecular Weight (Da) | 534 |
| SMILES | C[C@H](NS(C)(=O)=O)c1ccc(Cc2ccc(C(F)(F)F)cc2S(=O)(=O)c2c(F)cccc2F)cc1 |
| Molecular Formula | C23F5N1O4S2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 122.042 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 35 |
| LogP | 5.556 |
| Activity (Ki) in nM | 1.82 |
| Polar Surface Area (PSA) | 97.07 |
| 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 | 0.94415068 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.22 |
| Ilogp | 2.91 |
| Xlogp3 | 5.03 |
| Wlogp | 8.85 |
| Mlogp | 4.92 |
| Silicos-it log p | 5.41 |
| Consensus log p | 5.42 |
| Esol log s | -6.17 |
| Esol solubility (mg/ml) | 3.61E-04 |
| Esol solubility (mol/l) | 6.77E-07 |
| Esol class | Poorly sol |
| Ali log s | -6.81 |
| Ali solubility (mg/ml) | 8.28E-05 |
| Ali solubility (mol/l) | 1.55E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.79 |
| Silicos-it solubility (mg/ml) | 8.69E-08 |
| Silicos-it solubility (mol/l) | 1.63E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.98 |
| Lipinski number of violations | 2 |
| Ghose number of violations | 2 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.17 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 4.01 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.372 |
| Logd | 3.381 |
| Logp | 4.64 |
| F (20%) | 0.002 |
| F (30%) | 0.037 |
| Mdck | 2.98E-05 |
| Ppb | 0.9848 |
| Vdss | 0.444 |
| Fu | 0.0113 |
| Cyp1a2-inh | 0.26 |
| Cyp1a2-sub | 0.309 |
| Cyp2c19-inh | 0.866 |
| Cyp2c19-sub | 0.319 |
| Cl | 2.668 |
| T12 | 0.023 |
| H-ht | 0.959 |
| Dili | 0.994 |
| Roa | 0.233 |
| Fdamdd | 0.995 |
| Skinsen | 0.029 |
| Ec | 0.003 |
| Ei | 0.021 |
| Respiratory | 0.204 |
| Bcf | 1.275 |
| Igc50 | 4.618 |
| Lc50 | 4.835 |
| Lc50dm | 6.344 |
| Nr-ar | 0.002 |
| Nr-ar-lbd | 0.016 |
| Nr-ahr | 0.128 |
| Nr-aromatase | 0.071 |
| Nr-er | 0.125 |
| Nr-er-lbd | 0.007 |
| Nr-ppar-gamma | 0.866 |
| Sr-are | 0.768 |
| Sr-atad5 | 0.001 |
| Sr-hse | 0.004 |
| Sr-mmp | 0.699 |
| Sr-p53 | 0.014 |
| Vol | 470.48 |
| Dense | 1.133 |
| Flex | 22 |
| Nstereo | 0.364 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 3 |
| Qed | 1 |
| Synth | 0.433 |
| Fsp3 | 3.083 |
| Mce-18 | 0.217 |
| Natural product-likeness | 54 |
| Alarm nmr | -1.183 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Rejected |