| General Information | |
|---|---|
| ZINC ID | ZINC000064528044 |
| Molecular Weight (Da) | 586 |
| SMILES | C[C@@H](NS(=O)(=O)C(F)(F)F)c1ccc(S(=O)(=O)c2ccc(Cl)cc2S(=O)(=O)c2ccccc2F)cc1 |
| Molecular Formula | C21Cl1F4N1O6S3 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 125.562 |
| HBA | 6 |
| HBD | 1 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 36 |
| LogP | 6.337 |
| Activity (Ki) in nM | 0.708 |
| Polar Surface Area (PSA) | 139.59 |
| 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 | 0.85619777 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.14 |
| Ilogp | 3.21 |
| Xlogp3 | 4.75 |
| Wlogp | 9.24 |
| Mlogp | 3.94 |
| Silicos-it log p | 3.58 |
| Consensus log p | 4.94 |
| Esol log s | -6.31 |
| Esol solubility (mg/ml) | 2.89E-04 |
| Esol solubility (mol/l) | 4.92E-07 |
| Esol class | Poorly sol |
| Ali log s | -7.41 |
| Ali solubility (mg/ml) | 2.27E-05 |
| Ali solubility (mol/l) | 3.88E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.19 |
| Silicos-it solubility (mg/ml) | 3.77E-07 |
| Silicos-it solubility (mol/l) | 6.43E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.5 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 2 |
| Veber number of violations | 0 |
| 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 | 3.91 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.781 |
| Logd | 2.827 |
| Logp | 5.073 |
| F (20%) | 0.001 |
| F (30%) | 0.003 |
| Mdck | 2.80E-05 |
| Ppb | 0.9901 |
| Vdss | 0.282 |
| Fu | 0.0151 |
| Cyp1a2-inh | 0.202 |
| Cyp1a2-sub | 0.53 |
| Cyp2c19-inh | 0.841 |
| Cyp2c19-sub | 0.907 |
| Cl | 1.059 |
| T12 | 0.011 |
| H-ht | 0.939 |
| Dili | 0.999 |
| Roa | 0.065 |
| Fdamdd | 0.987 |
| Skinsen | 0.033 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.051 |
| Bcf | 0.251 |
| Igc50 | 3.962 |
| Lc50 | 3.874 |
| Lc50dm | 5.179 |
| Nr-ar | 0 |
| Nr-ar-lbd | 0.01 |
| Nr-ahr | 0.06 |
| Nr-aromatase | 0.084 |
| Nr-er | 0.251 |
| Nr-er-lbd | 0.054 |
| Nr-ppar-gamma | 0.01 |
| Sr-are | 0.638 |
| Sr-atad5 | 0.002 |
| Sr-hse | 0.004 |
| Sr-mmp | 0.741 |
| Sr-p53 | 0.003 |
| Vol | 481.121 |
| Dense | 1.216 |
| Flex | 24 |
| Nstereo | 0.333 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 2 |
| Qed | 1 |
| Synth | 0.404 |
| Fsp3 | 3.107 |
| Mce-18 | 0.143 |
| Natural product-likeness | 58 |
| Alarm nmr | -1.344 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Rejected |