| General Information | |
|---|---|
| ZINC ID | ZINC000049757483 |
| Molecular Weight (Da) | 537 |
| SMILES | CS(=O)(=O)N[C@H]1CC12CCN(S(=O)(=O)c1cc(Cl)ccc1S(=O)(=O)c1ccccc1F)CC2 |
| Molecular Formula | C20Cl1F1N2O6S3 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 122.514 |
| HBA | 6 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 33 |
| LogP | 2.344 |
| Activity (Ki) in nM | 1.096 |
| 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 | 0.89271146 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.4 |
| Ilogp | 2.94 |
| Xlogp3 | 2.5 |
| Wlogp | 5.69 |
| Mlogp | 2.16 |
| Silicos-it log p | 1.39 |
| Consensus log p | 2.94 |
| Esol log s | -4.62 |
| Esol solubility (mg/ml) | 1.29E-02 |
| Esol solubility (mol/l) | 2.41E-05 |
| Esol class | Moderately |
| Ali log s | -5.14 |
| Ali solubility (mg/ml) | 3.85E-03 |
| Ali solubility (mol/l) | 7.16E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -6.84 |
| Silicos-it solubility (mg/ml) | 7.83E-05 |
| Silicos-it solubility (mol/l) | 1.46E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.8 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 2 |
| Veber number of violations | 1 |
| Egan number of violations | 1 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 1 |
| Synthetic accessibility | 4.52 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.595 |
| Logd | 2.052 |
| Logp | 2.521 |
| F (20%) | 0.001 |
| F (30%) | 0.017 |
| Mdck | 2.54E-05 |
| Ppb | 0.9716 |
| Vdss | 0.429 |
| Fu | 0.0233 |
| Cyp1a2-inh | 0.135 |
| Cyp1a2-sub | 0.199 |
| Cyp2c19-inh | 0.472 |
| Cyp2c19-sub | 0.797 |
| Cl | 1.496 |
| T12 | 0.047 |
| H-ht | 0.98 |
| Dili | 0.994 |
| Roa | 0.084 |
| Fdamdd | 0.99 |
| Skinsen | 0.02 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.192 |
| Bcf | 0.217 |
| Igc50 | 2.462 |
| Lc50 | 3.611 |
| Lc50dm | 4.315 |
| Nr-ar | 0.005 |
| Nr-ar-lbd | 0.023 |
| Nr-ahr | 0.049 |
| Nr-aromatase | 0.059 |
| Nr-er | 0.088 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.014 |
| Sr-are | 0.628 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.003 |
| Sr-mmp | 0.668 |
| Sr-p53 | 0.005 |
| Vol | 455.972 |
| Dense | 1.176 |
| Flex | 27 |
| Nstereo | 0.222 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 2 |
| Synth | 0.606 |
| Fsp3 | 3.753 |
| Mce-18 | 0.4 |
| Natural product-likeness | 139.5 |
| Alarm nmr | -1.328 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Rejected |