| General Information | |
|---|---|
| ZINC ID | ZINC000013464017 |
| Molecular Weight (Da) | 501 |
| SMILES | CS/C(=NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2cccs2)cc1)N1CCCC1 |
| Molecular Formula | C20F3N4O2S3 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 121.158 |
| HBA | 5 |
| HBD | 0 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 32 |
| LogP | 5.453 |
| Activity (Ki) in nM | 1000 |
| Polar Surface Area (PSA) | 129.48 |
| 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 | 0.98092496 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.3 |
| Ilogp | 4.07 |
| Xlogp3 | 4.83 |
| Wlogp | 6.98 |
| Mlogp | 3.29 |
| Silicos-it log p | 4.52 |
| Consensus log p | 4.74 |
| Esol log s | -5.89 |
| Esol solubility (mg/ml) | 0.000638 |
| Esol solubility (mol/l) | 0.00000127 |
| Esol class | Moderately |
| Ali log s | -7.28 |
| Ali solubility (mg/ml) | 0.0000261 |
| Ali solubility (mol/l) | 5.22E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.38 |
| Silicos-it solubility (mg/ml) | 0.000208 |
| Silicos-it solubility (mol/l) | 0.00000041 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.92 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 2 |
| 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 | 2 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.72 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.719 |
| Logd | 2.495 |
| Logp | 3.863 |
| F (20%) | 0.375 |
| F (30%) | 0.032 |
| Mdck | - |
| Ppb | 100.09% |
| Vdss | 1.412 |
| Fu | 2.49% |
| Cyp1a2-inh | 0.728 |
| Cyp1a2-sub | 0.26 |
| Cyp2c19-inh | 0.941 |
| Cyp2c19-sub | 0.478 |
| Cl | 1.264 |
| T12 | 0.013 |
| H-ht | 0.969 |
| Dili | 0.989 |
| Roa | 0.289 |
| Fdamdd | 0.803 |
| Skinsen | 0.153 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.958 |
| Bcf | 1.141 |
| Igc50 | 3.848 |
| Lc50 | 5.28 |
| Lc50dm | 5.214 |
| Nr-ar | 0.006 |
| Nr-ar-lbd | 0.065 |
| Nr-ahr | 0.406 |
| Nr-aromatase | 0.513 |
| Nr-er | 0.845 |
| Nr-er-lbd | 0.046 |
| Nr-ppar-gamma | 0.644 |
| Sr-are | 0.903 |
| Sr-atad5 | 0.021 |
| Sr-hse | 0.018 |
| Sr-mmp | 0.887 |
| Sr-p53 | 0.692 |
| Vol | 434.456 |
| Dense | 1.151 |
| Flex | 0.292 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 3 |
| Qed | 0.367 |
| Synth | 2.884 |
| Fsp3 | 0.3 |
| Mce-18 | 60 |
| Natural product-likeness | -1.747 |
| Alarm nmr | 3 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |