| General Information | |
|---|---|
| ZINC ID | ZINC000027732142 |
| Molecular Weight (Da) | 538 |
| SMILES | CS/C(=NS(=O)(=O)c1ccc(C(F)(F)F)cc1)N1C[C@@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1 |
| Molecular Formula | C24Cl1F3N3O2S2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 133.309 |
| HBA | 5 |
| HBD | 0 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 35 |
| LogP | 6.854 |
| Activity (Ki) in nM | 1000 |
| Polar Surface Area (PSA) | 95.78 |
| 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 | 0.961 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.17 |
| Ilogp | 4.25 |
| Xlogp3 | 6.73 |
| Wlogp | 7.74 |
| Mlogp | 5.01 |
| Silicos-it log p | 5.9 |
| Consensus log p | 5.93 |
| Esol log s | -7.33 |
| Esol solubility (mg/ml) | 0.0000249 |
| Esol solubility (mol/l) | 4.63E-08 |
| Esol class | Poorly sol |
| Ali log s | -8.55 |
| Ali solubility (mg/ml) | 0.00000153 |
| Ali solubility (mol/l) | 2.84E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.2 |
| Silicos-it solubility (mg/ml) | 0.00000034 |
| Silicos-it solubility (mol/l) | 6.37E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.8 |
| 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 | 4.59 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.425 |
| Logd | 3.17 |
| Logp | 4.99 |
| F (20%) | 0.001 |
| F (30%) | 0.001 |
| Mdck | 2.03E-05 |
| Ppb | 1.0097 |
| Vdss | 0.789 |
| Fu | 0.0177 |
| Cyp1a2-inh | 0.356 |
| Cyp1a2-sub | 0.601 |
| Cyp2c19-inh | 0.939 |
| Cyp2c19-sub | 0.731 |
| Cl | 1.249 |
| T12 | 0.011 |
| H-ht | 0.919 |
| Dili | 0.994 |
| Roa | 0.727 |
| Fdamdd | 0.703 |
| Skinsen | 0.044 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.91 |
| Bcf | 1.943 |
| Igc50 | 5.156 |
| Lc50 | 6.646 |
| Lc50dm | 6.134 |
| Nr-ar | 0.003 |
| Nr-ar-lbd | 0.082 |
| Nr-ahr | 0.358 |
| Nr-aromatase | 0.946 |
| Nr-er | 0.781 |
| Nr-er-lbd | 0.191 |
| Nr-ppar-gamma | 0.814 |
| Sr-are | 0.792 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.019 |
| Sr-mmp | 0.964 |
| Sr-p53 | 0.536 |
| Vol | 481.436 |
| Dense | 1.116 |
| Flex | 0.269 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 3 |
| Toxicophores | 1 |
| Qed | 0.291 |
| Synth | 3.251 |
| Fsp3 | 0.167 |
| Mce-18 | 84.857 |
| Natural product-likeness | -1.099 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 3 |
| Gsk | Rejected |
| Goldentriangle | Rejected |