| General Information | |
|---|---|
| ZINC ID | ZINC000034891561 |
| Molecular Weight (Da) | 485 |
| SMILES | CS(=O)(=O)N(CCO)Cc1nc(-c2cn(CC3CCOCC3)c3c(Cl)cccc23)ns1 |
| Molecular Formula | C20Cl1N4O4S2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 122.558 |
| HBA | 6 |
| HBD | 1 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 31 |
| LogP | 1.821 |
| Activity (Ki) in nM | 19.9526 |
| Polar Surface Area (PSA) | 134.17 |
| 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 | 0.788 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 14 |
| Fraction csp3 | 0.5 |
| Ilogp | 3.16 |
| Xlogp3 | 2.09 |
| Wlogp | 3.92 |
| Mlogp | 0.48 |
| Silicos-it log p | 3.21 |
| Consensus log p | 2.57 |
| Esol log s | -3.97 |
| Esol solubility (mg/ml) | 0.052 |
| Esol solubility (mol/l) | 0.000107 |
| Esol class | Soluble |
| Ali log s | -4.54 |
| Ali solubility (mg/ml) | 0.0141 |
| Ali solubility (mol/l) | 0.000029 |
| Ali class | Moderately |
| Silicos-it logsw | -5.54 |
| Silicos-it solubility (mg/ml) | 0.00138 |
| Silicos-it solubility (mol/l) | 0.00000285 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.77 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| 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 | 2 |
| Synthetic accessibility | 3.9 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.349 |
| Logd | 2.467 |
| Logp | 2.598 |
| F (20%) | 0.012 |
| F (30%) | 0.276 |
| Mdck | - |
| Ppb | 77.12% |
| Vdss | 1.101 |
| Fu | 14.69% |
| Cyp1a2-inh | 0.868 |
| Cyp1a2-sub | 0.101 |
| Cyp2c19-inh | 0.919 |
| Cyp2c19-sub | 0.068 |
| Cl | 9.079 |
| T12 | 0.079 |
| H-ht | 0.993 |
| Dili | 0.979 |
| Roa | 0.357 |
| Fdamdd | 0.867 |
| Skinsen | 0.035 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.865 |
| Bcf | 1.062 |
| Igc50 | 2.492 |
| Lc50 | 4.167 |
| Lc50dm | 4.3 |
| Nr-ar | 0 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.873 |
| Nr-aromatase | 0.83 |
| Nr-er | 0.054 |
| Nr-er-lbd | 0.008 |
| Nr-ppar-gamma | 0.036 |
| Sr-are | 0.838 |
| Sr-atad5 | 0.007 |
| Sr-hse | 0.895 |
| Sr-mmp | 0.532 |
| Sr-p53 | 0.623 |
| Vol | 435.809 |
| Dense | 1.111 |
| Flex | 0.348 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 3 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.528 |
| Synth | 3.166 |
| Fsp3 | 0.5 |
| Mce-18 | 56 |
| Natural product-likeness | -1.423 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |