| General Information | |
|---|---|
| ZINC ID | ZINC000049761765 |
| Molecular Weight (Da) | 591 |
| SMILES | O=S(=O)(c1ccccc1F)c1cc(Cl)ccc1S(=O)(=O)N1CCC2(CC1)C[C@@H]2NS(=O)(=O)C(F)(F)F |
| Molecular Formula | C20Cl1F4N2O6S3 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 123.625 |
| HBA | 6 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 36 |
| LogP | 4.48 |
| Activity (Ki) in nM | 1.698 |
| 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 | 0.871 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.4 |
| Ilogp | 2.5 |
| Xlogp3 | 3.71 |
| Wlogp | 7.84 |
| Mlogp | 2.49 |
| Silicos-it log p | 1.98 |
| Consensus log p | 3.7 |
| Esol log s | -5.63 |
| Esol solubility (mg/ml) | 0.0014 |
| Esol solubility (mol/l) | 0.00000236 |
| Esol class | Moderately |
| Ali log s | -6.4 |
| Ali solubility (mg/ml) | 0.000235 |
| Ali solubility (mol/l) | 0.00000039 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.27 |
| Silicos-it solubility (mg/ml) | 0.000032 |
| Silicos-it solubility (mol/l) | 5.41E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.27 |
| 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 | 2 |
| Synthetic accessibility | 4.59 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.541 |
| Logd | 3.113 |
| Logp | 4.559 |
| F (20%) | 0.004 |
| F (30%) | 0.007 |
| Mdck | 7.82E-05 |
| Ppb | 0.9801 |
| Vdss | 0.413 |
| Fu | 0.0151 |
| Cyp1a2-inh | 0.191 |
| Cyp1a2-sub | 0.347 |
| Cyp2c19-inh | 0.647 |
| Cyp2c19-sub | 0.827 |
| Cl | 1.587 |
| T12 | 0.019 |
| H-ht | 0.969 |
| Dili | 0.996 |
| Roa | 0.061 |
| Fdamdd | 0.989 |
| Skinsen | 0.026 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.959 |
| Bcf | 0.318 |
| Igc50 | 3.138 |
| Lc50 | 3.835 |
| Lc50dm | 5.153 |
| Nr-ar | 0 |
| Nr-ar-lbd | 0.025 |
| Nr-ahr | 0.064 |
| Nr-aromatase | 0.375 |
| Nr-er | 0.158 |
| Nr-er-lbd | 0.014 |
| Nr-ppar-gamma | 0.012 |
| Sr-are | 0.711 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.004 |
| Sr-mmp | 0.762 |
| Sr-p53 | 0.009 |
| Vol | 474.175 |
| Dense | 1.244 |
| Flex | 0.259 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 2 |
| Toxicophores | 2 |
| Qed | 0.516 |
| Synth | 3.925 |
| Fsp3 | 0.4 |
| Mce-18 | 153 |
| Natural product-likeness | -1.211 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 2 |
| Gsk | Rejected |
| Goldentriangle | Rejected |