| General Information | |
|---|---|
| ZINC ID | ZINC000064528222 |
| Molecular Weight (Da) | 542 |
| SMILES | C[C@@H](NS(=O)(=O)C(F)(F)F)c1ccc(S(=O)(=O)c2ccoc2S(=O)(=O)c2ccccc2F)cc1 |
| Molecular Formula | C19F4N1O7S3 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 111.715 |
| HBA | 7 |
| HBD | 1 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 34 |
| LogP | 4.953 |
| Activity (Ki) in nM | 4.365 |
| Polar Surface Area (PSA) | 152.73 |
| 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 | 0.8429563 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.16 |
| Ilogp | 2.22 |
| Xlogp3 | 3.53 |
| Wlogp | 8.18 |
| Mlogp | 1.88 |
| Silicos-it log p | 2.31 |
| Consensus log p | 3.63 |
| Esol log s | -5.26 |
| Esol solubility (mg/ml) | 2.95E-03 |
| Esol solubility (mol/l) | 5.45E-06 |
| Esol class | Moderately |
| Ali log s | -6.42 |
| Ali solubility (mg/ml) | 2.05E-04 |
| Ali solubility (mol/l) | 3.79E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.85 |
| Silicos-it solubility (mg/ml) | 7.70E-06 |
| Silicos-it solubility (mol/l) | 1.42E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.1 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 2 |
| Veber number of violations | 1 |
| Egan number of violations | 2 |
| Muegge number of violations | 2 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 4.26 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.252 |
| Logd | 2.513 |
| Logp | 3.8 |
| F (20%) | 0.002 |
| F (30%) | 0.002 |
| Mdck | 2.78E-05 |
| Ppb | 0.9906 |
| Vdss | 0.368 |
| Fu | 0.0219 |
| Cyp1a2-inh | 0.134 |
| Cyp1a2-sub | 0.271 |
| Cyp2c19-inh | 0.613 |
| Cyp2c19-sub | 0.867 |
| Cl | 1.234 |
| T12 | 0.037 |
| H-ht | 0.952 |
| Dili | 0.999 |
| Roa | 0.134 |
| Fdamdd | 0.963 |
| Skinsen | 0.063 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.341 |
| Bcf | 0.144 |
| Igc50 | 3.497 |
| Lc50 | 3.872 |
| Lc50dm | 5.168 |
| Nr-ar | 0.003 |
| Nr-ar-lbd | 0.008 |
| Nr-ahr | 0.035 |
| Nr-aromatase | 0.008 |
| Nr-er | 0.104 |
| Nr-er-lbd | 0.017 |
| Nr-ppar-gamma | 0.007 |
| Sr-are | 0.551 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.003 |
| Sr-mmp | 0.454 |
| Sr-p53 | 0.001 |
| Vol | 442.745 |
| Dense | 1.222 |
| 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 | 0.453 |
| Fsp3 | 3.327 |
| Mce-18 | 0.158 |
| Natural product-likeness | 56 |
| Alarm nmr | -1.073 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Rejected |