| General Information | |
|---|---|
| ZINC ID | ZINC000096937561 |
| Molecular Weight (Da) | 571 |
| SMILES | O=S(=O)(NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1)C(F)(F)F |
| Molecular Formula | C23Cl2F3N6O2S1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 135.166 |
| HBA | 5 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 37 |
| LogP | 6.458 |
| Activity (Ki) in nM | 4466.836 |
| Polar Surface Area (PSA) | 101.39 |
| 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 | 1.085 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 21 |
| Fraction csp3 | 0.26 |
| Ilogp | 3.49 |
| Xlogp3 | 5.95 |
| Wlogp | 7.16 |
| Mlogp | 3.68 |
| Silicos-it log p | 3.34 |
| Consensus log p | 4.72 |
| Esol log s | -7.16 |
| Esol solubility (mg/ml) | 0.00004 |
| Esol solubility (mol/l) | 0.00000007 |
| Esol class | Poorly sol |
| Ali log s | -7.85 |
| Ali solubility (mg/ml) | 0.00000798 |
| Ali solubility (mol/l) | 0.00000001 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.7 |
| Silicos-it solubility (mg/ml) | 0.00000114 |
| Silicos-it solubility (mol/l) | 0 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.56 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 3 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.46 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.808 |
| Logd | 4.319 |
| Logp | 5.694 |
| F (20%) | 0.001 |
| F (30%) | 0.016 |
| Mdck | 3.98E-05 |
| Ppb | 0.9751 |
| Vdss | 1.323 |
| Fu | 0.0315 |
| Cyp1a2-inh | 0.837 |
| Cyp1a2-sub | 0.64 |
| Cyp2c19-inh | 0.913 |
| Cyp2c19-sub | 0.195 |
| Cl | 4.835 |
| T12 | 0.028 |
| H-ht | 0.769 |
| Dili | 0.985 |
| Roa | 0.475 |
| Fdamdd | 0.949 |
| Skinsen | 0.237 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.917 |
| Bcf | 1.946 |
| Igc50 | 4.565 |
| Lc50 | 5.426 |
| Lc50dm | 5.391 |
| Nr-ar | 0.002 |
| Nr-ar-lbd | 0.043 |
| Nr-ahr | 0.879 |
| Nr-aromatase | 0.948 |
| Nr-er | 0.442 |
| Nr-er-lbd | 0.054 |
| Nr-ppar-gamma | 0.788 |
| Sr-are | 0.878 |
| Sr-atad5 | 0.575 |
| Sr-hse | 0.839 |
| Sr-mmp | 0.765 |
| Sr-p53 | 0.954 |
| Vol | 487.912 |
| Dense | 1.168 |
| Flex | 0.2 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 2 |
| Toxicophores | 2 |
| Qed | 0.354 |
| Synth | 2.774 |
| Fsp3 | 0.261 |
| Mce-18 | 75.034 |
| Natural product-likeness | -1.523 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 2 |
| Gsk | Rejected |
| Goldentriangle | Rejected |