| General Information | |
|---|---|
| ZINC ID | ZINC000013559234 |
| Molecular Weight (Da) | 469 |
| SMILES | COc1ccc(S(=O)(=O)/N=C(N)N2C[C@H](c3ccccc3)C(c3ccc(Cl)cc3)=N2)cc1 |
| Molecular Formula | C23Cl1N4O3S1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 124.408 |
| HBA | 5 |
| HBD | 0 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 32 |
| LogP | 4.484 |
| Activity (Ki) in nM | 5.0119 |
| Polar Surface Area (PSA) | 105.73 |
| 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 | 0.972 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.13 |
| Ilogp | 3.58 |
| Xlogp3 | 4.3 |
| Wlogp | 4.17 |
| Mlogp | 4.1 |
| Silicos-it log p | 3.54 |
| Consensus log p | 3.94 |
| Esol log s | -5.48 |
| Esol solubility (mg/ml) | 0.00156 |
| Esol solubility (mol/l) | 0.00000334 |
| Esol class | Moderately |
| Ali log s | -6.23 |
| Ali solubility (mg/ml) | 0.000274 |
| Ali solubility (mol/l) | 0.00000058 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.66 |
| Silicos-it solubility (mg/ml) | 0.0000103 |
| Silicos-it solubility (mol/l) | 2.19E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.11 |
| 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 | 2 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 4.33 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.155 |
| Logd | 2.786 |
| Logp | 3.363 |
| F (20%) | 0.001 |
| F (30%) | 0.002 |
| Mdck | - |
| Ppb | 99.17% |
| Vdss | 0.626 |
| Fu | 2.52% |
| Cyp1a2-inh | 0.294 |
| Cyp1a2-sub | 0.936 |
| Cyp2c19-inh | 0.806 |
| Cyp2c19-sub | 0.847 |
| Cl | 0.545 |
| T12 | 0.092 |
| H-ht | 0.853 |
| Dili | 0.989 |
| Roa | 0.156 |
| Fdamdd | 0.815 |
| Skinsen | 0.037 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.554 |
| Bcf | 1.014 |
| Igc50 | 4.911 |
| Lc50 | 6.334 |
| Lc50dm | 5.619 |
| Nr-ar | 0.005 |
| Nr-ar-lbd | 0.018 |
| Nr-ahr | 0.326 |
| Nr-aromatase | 0.671 |
| Nr-er | 0.845 |
| Nr-er-lbd | 0.027 |
| Nr-ppar-gamma | 0.369 |
| Sr-are | 0.528 |
| Sr-atad5 | 0.01 |
| Sr-hse | 0.004 |
| Sr-mmp | 0.919 |
| Sr-p53 | 0.273 |
| Vol | 447.215 |
| Dense | 1.047 |
| Flex | 0.231 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.453 |
| Synth | 2.973 |
| Fsp3 | 0.13 |
| Mce-18 | 75.692 |
| Natural product-likeness | -0.912 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |