| General Information | |
|---|---|
| ZINC ID | ZINC000064527881 |
| Molecular Weight (Da) | 591 |
| SMILES | C[C@@H](NS(=O)(=O)C(F)(F)F)c1ccc(S(=O)(=O)c2cc3ccccc3n2S(=O)(=O)c2ccccc2F)cc1 |
| Molecular Formula | C23F4N2O6S3 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 129.822 |
| HBA | 6 |
| HBD | 1 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 38 |
| LogP | 6.535 |
| Activity (Ki) in nM | 7.586 |
| Polar Surface Area (PSA) | 144.52 |
| 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 | 1.04602575 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 21 |
| Fraction csp3 | 0.13 |
| Ilogp | 3.23 |
| Xlogp3 | 4.97 |
| Wlogp | 8.95 |
| Mlogp | 3.65 |
| Silicos-it log p | 2.41 |
| Consensus log p | 4.64 |
| Esol log s | -6.51 |
| Esol solubility (mg/ml) | 1.81E-04 |
| Esol solubility (mol/l) | 3.06E-07 |
| Esol class | Poorly sol |
| Ali log s | -7.74 |
| Ali solubility (mg/ml) | 1.07E-05 |
| Ali solubility (mol/l) | 1.81E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.63 |
| Silicos-it solubility (mg/ml) | 1.38E-06 |
| Silicos-it solubility (mol/l) | 2.34E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.37 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 2 |
| 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 | 3 |
| Synthetic accessibility | 4.27 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.563 |
| Logd | 3.13 |
| Logp | 5.259 |
| F (20%) | 0.005 |
| F (30%) | 0.01 |
| Mdck | 3.33E-05 |
| Ppb | 0.9658 |
| Vdss | 0.225 |
| Fu | 0.0289 |
| Cyp1a2-inh | 0.184 |
| Cyp1a2-sub | 0.179 |
| Cyp2c19-inh | 0.606 |
| Cyp2c19-sub | 0.768 |
| Cl | 1.917 |
| T12 | 0.015 |
| H-ht | 0.94 |
| Dili | 0.998 |
| Roa | 0.017 |
| Fdamdd | 0.983 |
| Skinsen | 0.032 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.3 |
| Bcf | 0.746 |
| Igc50 | 3.754 |
| Lc50 | 4.162 |
| Lc50dm | 5.231 |
| Nr-ar | 0 |
| Nr-ar-lbd | 0.036 |
| Nr-ahr | 0.106 |
| Nr-aromatase | 0.295 |
| Nr-er | 0.153 |
| Nr-er-lbd | 0.009 |
| Nr-ppar-gamma | 0.016 |
| Sr-are | 0.74 |
| Sr-atad5 | 0.002 |
| Sr-hse | 0.005 |
| Sr-mmp | 0.842 |
| Sr-p53 | 0.004 |
| Vol | 500.306 |
| Dense | 1.179 |
| Flex | 28 |
| Nstereo | 0.286 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 2 |
| Qed | 3 |
| Synth | 0.32 |
| Fsp3 | 3.241 |
| Mce-18 | 0.13 |
| Natural product-likeness | 66 |
| Alarm nmr | -1.221 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Rejected |