| General Information | |
|---|---|
| ZINC ID | ZINC000049872203 |
| Molecular Weight (Da) | 521 |
| SMILES | Cc1c(/C(O)=N/S(=O)(=O)c2ccccc2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1 |
| Molecular Formula | C23Cl3N3O3S1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 131.162 |
| HBA | 5 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 33 |
| LogP | 7.113 |
| Activity (Ki) in nM | 3630.78 |
| Polar Surface Area (PSA) | 92.93 |
| 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 | 1.12852692 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 23 |
| Fraction csp3 | 0.04 |
| Ilogp | 4.48 |
| Xlogp3 | 7.07 |
| Wlogp | 7.58 |
| Mlogp | 5.2 |
| Silicos-it log p | 5.4 |
| Consensus log p | 5.95 |
| Esol log s | -7.71 |
| Esol solubility (mg/ml) | 0.0000102 |
| Esol solubility (mol/l) | 1.95E-08 |
| Esol class | Poorly sol |
| Ali log s | -8.84 |
| Ali solubility (mg/ml) | 0.00000075 |
| Ali solubility (mol/l) | 1.45E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.44 |
| Silicos-it solubility (mg/ml) | 0.00000019 |
| Silicos-it solubility (mol/l) | 3.66E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.46 |
| Lipinski number of violations | 2 |
| Ghose number of violations | 3 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.17 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 2 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.73 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.088 |
| Logd | 2.301 |
| Logp | 5.185 |
| F (20%) | 0.001 |
| F (30%) | 0.002 |
| Mdck | - |
| Ppb | 99.87% |
| Vdss | 0.433 |
| Fu | 1.06% |
| Cyp1a2-inh | 0.246 |
| Cyp1a2-sub | 0.097 |
| Cyp2c19-inh | 0.808 |
| Cyp2c19-sub | 0.722 |
| Cl | 0.47 |
| T12 | 0.047 |
| H-ht | 0.527 |
| Dili | 0.993 |
| Roa | 0.807 |
| Fdamdd | 0.707 |
| Skinsen | 0.033 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.009 |
| Bcf | 1.488 |
| Igc50 | 4.913 |
| Lc50 | 5.245 |
| Lc50dm | 5.078 |
| Nr-ar | 0.011 |
| Nr-ar-lbd | 0.076 |
| Nr-ahr | 0.467 |
| Nr-aromatase | 0.683 |
| Nr-er | 0.513 |
| Nr-er-lbd | 0.007 |
| Nr-ppar-gamma | 0.557 |
| Sr-are | 0.881 |
| Sr-atad5 | 0.012 |
| Sr-hse | 0.008 |
| Sr-mmp | 0.939 |
| Sr-p53 | 0.835 |
| Vol | 464.004 |
| Dense | 1.119 |
| Flex | 0.231 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.354 |
| Synth | 2.326 |
| Fsp3 | 0.043 |
| Mce-18 | 26 |
| Natural product-likeness | -1.382 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |