| General Information | |
|---|---|
| ZINC ID | ZINC000049757487 |
| Molecular Weight (Da) | 641 |
| SMILES | O=S(=O)(c1ccccc1F)c1ccc(OC(F)(F)F)cc1S(=O)(=O)N1CCC2(CC1)C[C@@H]2NS(=O)(=O)C(F)(F)F |
| Molecular Formula | C21F7N2O7S3 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 126.395 |
| HBA | 7 |
| HBD | 1 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 40 |
| LogP | 5.935 |
| Activity (Ki) in nM | 3.02 |
| Polar Surface Area (PSA) | 152.06 |
| 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 | 0.87887573 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.43 |
| Ilogp | 3.09 |
| Xlogp3 | 4.26 |
| Wlogp | 9.34 |
| Mlogp | 2.03 |
| Silicos-it log p | 2.02 |
| Consensus log p | 4.15 |
| Esol log s | -6.12 |
| Esol solubility (mg/ml) | 4.82E-04 |
| Esol solubility (mol/l) | 7.53E-07 |
| Esol class | Poorly sol |
| Ali log s | -7.17 |
| Ali solubility (mg/ml) | 4.38E-05 |
| Ali solubility (mol/l) | 6.84E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.21 |
| Silicos-it solubility (mg/ml) | 3.95E-05 |
| Silicos-it solubility (mol/l) | 6.17E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.18 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 2 |
| Veber number of violations | 1 |
| Egan number of violations | 2 |
| Muegge number of violations | 3 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 4.86 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.282 |
| Logd | 3.853 |
| Logp | 5.08 |
| F (20%) | 0.041 |
| F (30%) | 0.015 |
| Mdck | 7.12E-05 |
| Ppb | 0.9883 |
| Vdss | 0.455 |
| Fu | 0.0154 |
| Cyp1a2-inh | 0.124 |
| Cyp1a2-sub | 0.403 |
| Cyp2c19-inh | 0.409 |
| Cyp2c19-sub | 0.812 |
| Cl | 2.8 |
| T12 | 0.018 |
| H-ht | 0.995 |
| Dili | 0.997 |
| Roa | 0.427 |
| Fdamdd | 0.991 |
| Skinsen | 0.018 |
| Ec | 0.003 |
| Ei | 0.006 |
| Respiratory | 0.965 |
| Bcf | 0.397 |
| Igc50 | 3.006 |
| Lc50 | 3.843 |
| Lc50dm | 5.524 |
| Nr-ar | 0 |
| Nr-ar-lbd | 0.033 |
| Nr-ahr | 0.066 |
| Nr-aromatase | 0.548 |
| Nr-er | 0.156 |
| Nr-er-lbd | 0.024 |
| Nr-ppar-gamma | 0.022 |
| Sr-are | 0.709 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.004 |
| Sr-mmp | 0.546 |
| Sr-p53 | 0.018 |
| Vol | 503.253 |
| Dense | 1.272 |
| Flex | 27 |
| Nstereo | 0.333 |
| 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 | 0.459 |
| Fsp3 | 4.088 |
| Mce-18 | 0.429 |
| Natural product-likeness | 165.267 |
| Alarm nmr | -1.028 |
| Bms | 3 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Rejected |