| General Information | |
|---|---|
| ZINC ID | ZINC000028527293 |
| Molecular Weight (Da) | 541 |
| SMILES | CO/N=C(c1ccc([C@H](C)NS(C)(=O)=O)cc1)c1ccc(Cl)cc1S(=O)(=O)c1ccc(Cl)cc1 |
| Molecular Formula | C23Cl2N2O5S2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 134.656 |
| HBA | 6 |
| HBD | 1 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 34 |
| LogP | 5.067 |
| Activity (Ki) in nM | 407.38 |
| Polar Surface Area (PSA) | 118.66 |
| 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 | 0.9357059 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.17 |
| Ilogp | 2.91 |
| Xlogp3 | 5.2 |
| Wlogp | 6.67 |
| Mlogp | 3.68 |
| Silicos-it log p | 4.54 |
| Consensus log p | 4.6 |
| Esol log s | -6.34 |
| Esol solubility (mg/ml) | 2.49E-04 |
| Esol solubility (mol/l) | 4.60E-07 |
| Esol class | Poorly sol |
| Ali log s | -7.44 |
| Ali solubility (mg/ml) | 1.97E-05 |
| Ali solubility (mol/l) | 3.64E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.38 |
| Silicos-it solubility (mg/ml) | 2.25E-07 |
| Silicos-it solubility (mol/l) | 4.15E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.91 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 3 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 2 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 4.21 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.156 |
| Logd | 3.198 |
| Logp | 4.464 |
| F (20%) | 0.001 |
| F (30%) | 0.005 |
| Mdck | 1.25E-05 |
| Ppb | 0.9814 |
| Vdss | 0.434 |
| Fu | 0.0165 |
| Cyp1a2-inh | 0.495 |
| Cyp1a2-sub | 0.942 |
| Cyp2c19-inh | 0.927 |
| Cyp2c19-sub | 0.615 |
| Cl | 0.52 |
| T12 | 0.006 |
| H-ht | 0.535 |
| Dili | 0.996 |
| Roa | 0.303 |
| Fdamdd | 0.997 |
| Skinsen | 0.009 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.019 |
| Bcf | 1.28 |
| Igc50 | 4.869 |
| Lc50 | 4.639 |
| Lc50dm | 5.178 |
| Nr-ar | 0.003 |
| Nr-ar-lbd | 0.012 |
| Nr-ahr | 0.046 |
| Nr-aromatase | 0.035 |
| Nr-er | 0.078 |
| Nr-er-lbd | 0.004 |
| Nr-ppar-gamma | 0.009 |
| Sr-are | 0.676 |
| Sr-atad5 | 0.006 |
| Sr-hse | 0.003 |
| Sr-mmp | 0.87 |
| Sr-p53 | 0.018 |
| Vol | 487.715 |
| Dense | 1.107 |
| Flex | 23 |
| Nstereo | 0.348 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 3 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 2 |
| Synth | 0.325 |
| Fsp3 | 3.055 |
| Mce-18 | 0.174 |
| Natural product-likeness | 48 |
| Alarm nmr | -1.265 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Rejected |