| General Information | |
|---|---|
| ZINC ID | ZINC000049762395 |
| Molecular Weight (Da) | 655 |
| SMILES | O=S(=O)(c1ccccc1F)c1cc(Cl)ccc1S(=O)(=O)N1CCC(CNS(=O)(=O)C(F)(F)F)(c2ccccc2)CC1 |
| Molecular Formula | C25Cl1F4N2O6S3 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 145.782 |
| HBA | 6 |
| HBD | 1 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 41 |
| LogP | 5.895 |
| Activity (Ki) in nM | 346.737 |
| Polar Surface Area (PSA) | 142.83 |
| 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 | 0.94343817 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.28 |
| Ilogp | 2.4 |
| Xlogp3 | 5.15 |
| Wlogp | 9.02 |
| Mlogp | 3.3 |
| Silicos-it log p | 3.45 |
| Consensus log p | 4.66 |
| Esol log s | -6.88 |
| Esol solubility (mg/ml) | 8.70E-05 |
| Esol solubility (mol/l) | 1.33E-07 |
| Esol class | Poorly sol |
| Ali log s | -7.89 |
| Ali solubility (mg/ml) | 8.35E-06 |
| Ali solubility (mol/l) | 1.27E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.78 |
| Silicos-it solubility (mg/ml) | 1.09E-07 |
| Silicos-it solubility (mol/l) | 1.66E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.64 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 3 |
| Veber number of violations | 1 |
| Egan number of violations | 2 |
| Muegge number of violations | 3 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 3.95 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.562 |
| Logd | 4.139 |
| Logp | 5.079 |
| F (20%) | 0.001 |
| F (30%) | 0.006 |
| Mdck | 3.06E-05 |
| Ppb | 0.9849 |
| Vdss | 0.305 |
| Fu | 0.0099 |
| Cyp1a2-inh | 0.269 |
| Cyp1a2-sub | 0.481 |
| Cyp2c19-inh | 0.901 |
| Cyp2c19-sub | 0.531 |
| Cl | 2.016 |
| T12 | 0.008 |
| H-ht | 0.918 |
| Dili | 0.995 |
| Roa | 0.152 |
| Fdamdd | 0.982 |
| Skinsen | 0.02 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.933 |
| Bcf | 0.489 |
| Igc50 | 3.616 |
| Lc50 | 4.121 |
| Lc50dm | 5.276 |
| Nr-ar | 0.002 |
| Nr-ar-lbd | 0.035 |
| Nr-ahr | 0.145 |
| Nr-aromatase | 0.317 |
| Nr-er | 0.165 |
| Nr-er-lbd | 0.01 |
| Nr-ppar-gamma | 0.014 |
| Sr-are | 0.792 |
| Sr-atad5 | 0.002 |
| Sr-hse | 0.004 |
| Sr-mmp | 0.769 |
| Sr-p53 | 0.008 |
| Vol | 552.745 |
| Dense | 1.183 |
| Flex | 30 |
| Nstereo | 0.3 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 2 |
| Qed | 1 |
| Synth | 0.358 |
| Fsp3 | 2.945 |
| Mce-18 | 0.28 |
| Natural product-likeness | 78.625 |
| Alarm nmr | -1.303 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Rejected |