| General Information | |
|---|---|
| ZINC ID | ZINC000084670452 |
| Molecular Weight (Da) | 494 |
| SMILES | CS(=O)(=O)CC(=O)N[C@@H]1CCCOc2c1nn(-c1ccccc1Cl)c2-c1ccc(Cl)cc1 |
| Molecular Formula | C22Cl2N3O4S1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 123.964 |
| HBA | 5 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 32 |
| LogP | 4.249 |
| Activity (Ki) in nM | 0.537 |
| Polar Surface Area (PSA) | 98.67 |
| 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 | 0.952 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.27 |
| Ilogp | 2.75 |
| Xlogp3 | 4.41 |
| Wlogp | 4.98 |
| Mlogp | 2.85 |
| Silicos-it log p | 3.66 |
| Consensus log p | 3.73 |
| Esol log s | -5.68 |
| Esol solubility (mg/ml) | 0.00103 |
| Esol solubility (mol/l) | 0.00000209 |
| Esol class | Moderately |
| Ali log s | -6.2 |
| Ali solubility (mg/ml) | 0.000312 |
| Ali solubility (mol/l) | 0.00000063 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.84 |
| Silicos-it solubility (mg/ml) | 0.00000713 |
| Silicos-it solubility (mol/l) | 1.44E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.18 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| 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 | 4.12 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.41 |
| Logd | 3.356 |
| Logp | 3.494 |
| F (20%) | 0.001 |
| F (30%) | 0.003 |
| Mdck | - |
| Ppb | 95.02% |
| Vdss | 0.462 |
| Fu | 4.56% |
| Cyp1a2-inh | 0.537 |
| Cyp1a2-sub | 0.205 |
| Cyp2c19-inh | 0.864 |
| Cyp2c19-sub | 0.302 |
| Cl | 1.553 |
| T12 | 0.135 |
| H-ht | 0.305 |
| Dili | 0.98 |
| Roa | 0.075 |
| Fdamdd | 0.778 |
| Skinsen | 0.15 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.025 |
| Bcf | 0.653 |
| Igc50 | 4.303 |
| Lc50 | 5.437 |
| Lc50dm | 5.244 |
| Nr-ar | 0.006 |
| Nr-ar-lbd | 0.042 |
| Nr-ahr | 0.736 |
| Nr-aromatase | 0.089 |
| Nr-er | 0.137 |
| Nr-er-lbd | 0.025 |
| Nr-ppar-gamma | 0.806 |
| Sr-are | 0.902 |
| Sr-atad5 | 0.492 |
| Sr-hse | 0.431 |
| Sr-mmp | 0.635 |
| Sr-p53 | 0.925 |
| Vol | 448.197 |
| Dense | 1.1 |
| Flex | 0.231 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.574 |
| Synth | 3.144 |
| Fsp3 | 0.273 |
| Mce-18 | 82.143 |
| Natural product-likeness | -1.203 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |