| General Information | |
|---|---|
| ZINC ID | ZINC000049761875 |
| Molecular Weight (Da) | 625 |
| SMILES | O=S(=O)(c1ccccc1F)c1ccc(C(F)(F)F)cc1S(=O)(=O)N1CCC2(CC1)C[C@H]2NS(=O)(=O)C(F)(F)F |
| Molecular Formula | C21F7N2O6S3 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 124.794 |
| HBA | 6 |
| HBD | 1 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 39 |
| LogP | 4.758 |
| Activity (Ki) in nM | 1.995 |
| Polar Surface Area (PSA) | 142.83 |
| 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 | 0.88328033 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.43 |
| Ilogp | 2.51 |
| Xlogp3 | 3.96 |
| Wlogp | 9.35 |
| Mlogp | 2.8 |
| Silicos-it log p | 2.46 |
| Consensus log p | 4.22 |
| Esol log s | -5.91 |
| Esol solubility (mg/ml) | 7.74E-04 |
| Esol solubility (mol/l) | 1.24E-06 |
| Esol class | Moderately |
| Ali log s | -6.66 |
| Ali solubility (mg/ml) | 1.37E-04 |
| Ali solubility (mol/l) | 2.19E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.49 |
| Silicos-it solubility (mg/ml) | 2.01E-05 |
| Silicos-it solubility (mol/l) | 3.22E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.3 |
| 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 | 4.62 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.341 |
| Logd | 3.721 |
| Logp | 4.483 |
| F (20%) | 0.004 |
| F (30%) | 0.02 |
| Mdck | 3.62E-05 |
| Ppb | 0.9813 |
| Vdss | 0.45 |
| Fu | 0.0108 |
| Cyp1a2-inh | 0.131 |
| Cyp1a2-sub | 0.38 |
| Cyp2c19-inh | 0.455 |
| Cyp2c19-sub | 0.829 |
| Cl | 1.895 |
| T12 | 0.009 |
| H-ht | 0.964 |
| Dili | 0.997 |
| Roa | 0.153 |
| Fdamdd | 0.992 |
| Skinsen | 0.017 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.935 |
| Bcf | 0.61 |
| Igc50 | 3.217 |
| Lc50 | 3.849 |
| Lc50dm | 5.765 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.02 |
| Nr-ahr | 0.078 |
| Nr-aromatase | 0.273 |
| Nr-er | 0.203 |
| Nr-er-lbd | 0.019 |
| Nr-ppar-gamma | 0.041 |
| Sr-are | 0.816 |
| Sr-atad5 | 0.001 |
| Sr-hse | 0.004 |
| Sr-mmp | 0.576 |
| Sr-p53 | 0.02 |
| Vol | 494.462 |
| Dense | 1.262 |
| Flex | 27 |
| Nstereo | 0.296 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 3 |
| Qed | 2 |
| Synth | 0.491 |
| Fsp3 | 4.036 |
| Mce-18 | 0.429 |
| Natural product-likeness | 165.267 |
| Alarm nmr | -1.105 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Rejected |