| General Information | |
|---|---|
| ZINC ID | ZINC000064526346 |
| Molecular Weight (Da) | 598 |
| SMILES | Cn1c(S(=O)(=O)c2ccccc2F)c(S(=O)(=O)N2CCC(CNS(=O)(=O)C(F)(F)F)CC2)c2ccccc21 |
| Molecular Formula | C22F4N3O6S3 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 130.662 |
| HBA | 6 |
| HBD | 1 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 38 |
| LogP | 4.738 |
| Activity (Ki) in nM | 70.795 |
| Polar Surface Area (PSA) | 147.76 |
| 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 | 0.99663513 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.36 |
| Ilogp | 2.6 |
| Xlogp3 | 3.44 |
| Wlogp | 7.53 |
| Mlogp | 1.78 |
| Silicos-it log p | 1.29 |
| Consensus log p | 3.33 |
| Esol log s | -5.48 |
| Esol solubility (mg/ml) | 1.99E-03 |
| Esol solubility (mol/l) | 3.34E-06 |
| Esol class | Moderately |
| Ali log s | -6.22 |
| Ali solubility (mg/ml) | 3.57E-04 |
| Ali solubility (mol/l) | 5.97E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.96 |
| Silicos-it solubility (mg/ml) | 6.63E-05 |
| Silicos-it solubility (mol/l) | 1.11E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.5 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 3 |
| Veber number of violations | 1 |
| Egan number of violations | 2 |
| 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 | 3.97 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.033 |
| Logd | 3.635 |
| Logp | 4.467 |
| F (20%) | 0.003 |
| F (30%) | 0.001 |
| Mdck | 3.51E-05 |
| Ppb | 0.9788 |
| Vdss | 0.48 |
| Fu | 0.0119 |
| Cyp1a2-inh | 0.257 |
| Cyp1a2-sub | 0.808 |
| Cyp2c19-inh | 0.845 |
| Cyp2c19-sub | 0.923 |
| Cl | 3.598 |
| T12 | 0.04 |
| H-ht | 0.971 |
| Dili | 0.996 |
| Roa | 0.354 |
| Fdamdd | 0.988 |
| Skinsen | 0.034 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.94 |
| Bcf | 0.722 |
| Igc50 | 4.106 |
| Lc50 | 4.386 |
| Lc50dm | 5.512 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.009 |
| Nr-ahr | 0.122 |
| Nr-aromatase | 0.111 |
| Nr-er | 0.075 |
| Nr-er-lbd | 0.007 |
| Nr-ppar-gamma | 0.024 |
| Sr-are | 0.725 |
| Sr-atad5 | 0.002 |
| Sr-hse | 0.002 |
| Sr-mmp | 0.41 |
| Sr-p53 | 0.002 |
| Vol | 501.916 |
| Dense | 1.19 |
| Flex | 28 |
| Nstereo | 0.286 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 2 |
| Qed | 3 |
| Synth | 0.418 |
| Fsp3 | 2.984 |
| Mce-18 | 0.364 |
| Natural product-likeness | 77 |
| Alarm nmr | -1.267 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Rejected |