| General Information | |
|---|---|
| ZINC ID | ZINC000064528429 |
| Molecular Weight (Da) | 541 |
| SMILES | C[C@@H](NS(=O)(=O)C(F)(F)F)c1ccc(S(=O)(=O)n2cccc2S(=O)(=O)c2ccccc2F)cc1 |
| Molecular Formula | C19F4N2O6S3 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 113.744 |
| HBA | 6 |
| HBD | 1 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 34 |
| LogP | 5.198 |
| Activity (Ki) in nM | 8.318 |
| Polar Surface Area (PSA) | 144.52 |
| 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 | 0.83832049 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.16 |
| Ilogp | 1.75 |
| Xlogp3 | 3.63 |
| Wlogp | 7.8 |
| Mlogp | 2.69 |
| Silicos-it log p | 1.4 |
| Consensus log p | 3.45 |
| Esol log s | -5.32 |
| Esol solubility (mg/ml) | 2.59E-03 |
| Esol solubility (mol/l) | 4.78E-06 |
| Esol class | Moderately |
| Ali log s | -6.35 |
| Ali solubility (mg/ml) | 2.40E-04 |
| Ali solubility (mol/l) | 4.44E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.02 |
| Silicos-it solubility (mg/ml) | 5.17E-05 |
| Silicos-it solubility (mol/l) | 9.57E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.02 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 2 |
| Veber number of violations | 1 |
| Egan number of violations | 2 |
| 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 | 4.07 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.101 |
| Logd | 2.145 |
| Logp | 4.365 |
| F (20%) | 0.013 |
| F (30%) | 0.135 |
| Mdck | 2.57E-05 |
| Ppb | 0.9382 |
| Vdss | 0.456 |
| Fu | 0.0575 |
| Cyp1a2-inh | 0.071 |
| Cyp1a2-sub | 0.139 |
| Cyp2c19-inh | 0.372 |
| Cyp2c19-sub | 0.866 |
| Cl | 1.653 |
| T12 | 0.026 |
| H-ht | 0.97 |
| Dili | 0.999 |
| Roa | 0.02 |
| Fdamdd | 0.96 |
| Skinsen | 0.039 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.069 |
| Bcf | 0.483 |
| Igc50 | 3.062 |
| Lc50 | 3.945 |
| Lc50dm | 5.084 |
| Nr-ar | 0 |
| Nr-ar-lbd | 0.016 |
| Nr-ahr | 0.043 |
| Nr-aromatase | 0.21 |
| Nr-er | 0.09 |
| Nr-er-lbd | 0.021 |
| Nr-ppar-gamma | 0.011 |
| Sr-are | 0.592 |
| Sr-atad5 | 0.002 |
| Sr-hse | 0.005 |
| Sr-mmp | 0.653 |
| Sr-p53 | 0.003 |
| Vol | 444.951 |
| Dense | 1.214 |
| Flex | 23 |
| Nstereo | 0.348 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 2 |
| Qed | 2 |
| Synth | 0.46 |
| Fsp3 | 3.313 |
| Mce-18 | 0.158 |
| Natural product-likeness | 56 |
| Alarm nmr | -1.336 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Rejected |