| General Information | |
|---|---|
| ZINC ID | ZINC000028528823 |
| Molecular Weight (Da) | 548 |
| SMILES | C[C@H](NS(C)(=O)=O)c1ccc(S(=O)(=O)c2ccc(Cl)cc2S(=O)(=O)c2ccc(Cl)cc2)cc1 |
| Molecular Formula | C21Cl2N1O6S3 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 129.04 |
| HBA | 6 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 33 |
| LogP | 4.66 |
| Activity (Ki) in nM | 10 |
| Polar Surface Area (PSA) | 139.59 |
| 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 | 0.96530062 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.14 |
| Ilogp | 2.68 |
| Xlogp3 | 4.07 |
| Wlogp | 7.19 |
| Mlogp | 3.73 |
| Silicos-it log p | 3.2 |
| Consensus log p | 4.17 |
| Esol log s | -5.75 |
| Esol solubility (mg/ml) | 9.84E-04 |
| Esol solubility (mol/l) | 1.79E-06 |
| Esol class | Moderately |
| Ali log s | -6.71 |
| Ali solubility (mg/ml) | 1.08E-04 |
| Ali solubility (mol/l) | 1.97E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.08 |
| Silicos-it solubility (mg/ml) | 4.58E-07 |
| Silicos-it solubility (mol/l) | 8.36E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.76 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 2 |
| Veber number of violations | 0 |
| Egan number of violations | 2 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.72 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.546 |
| Logd | 2.819 |
| Logp | 4.318 |
| F (20%) | 0.001 |
| F (30%) | 0.002 |
| Mdck | 2.03E-05 |
| Ppb | 0.9798 |
| Vdss | 0.296 |
| Fu | 0.0165 |
| Cyp1a2-inh | 0.281 |
| Cyp1a2-sub | 0.627 |
| Cyp2c19-inh | 0.831 |
| Cyp2c19-sub | 0.894 |
| Cl | 1.054 |
| T12 | 0.012 |
| H-ht | 0.971 |
| Dili | 0.999 |
| Roa | 0.058 |
| Fdamdd | 0.99 |
| Skinsen | 0.024 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.002 |
| Bcf | 0.163 |
| Igc50 | 4.29 |
| Lc50 | 3.763 |
| Lc50dm | 4.657 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.013 |
| Nr-ahr | 0.052 |
| Nr-aromatase | 0.026 |
| Nr-er | 0.11 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.007 |
| Sr-are | 0.458 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.001 |
| Sr-mmp | 0.881 |
| Sr-p53 | 0.003 |
| Vol | 472.062 |
| Dense | 1.159 |
| Flex | 24 |
| Nstereo | 0.292 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 1 |
| Synth | 0.472 |
| Fsp3 | 2.836 |
| Mce-18 | 0.143 |
| Natural product-likeness | 52 |
| Alarm nmr | -1.183 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Rejected |