| General Information | |
|---|---|
| ZINC ID | ZINC000028898783 |
| Molecular Weight (Da) | 601 |
| SMILES | C[C@H](NS(=O)(=O)C(F)(F)F)c1ccc(S(=O)(=O)c2ccc(Cl)cc2S(=O)(=O)c2c(N)cccc2F)cc1 |
| Molecular Formula | C21Cl1F4N2O6S3 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 130.263 |
| HBA | 6 |
| HBD | 2 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 37 |
| LogP | 5.59 |
| Activity (Ki) in nM | 4.0738 |
| Polar Surface Area (PSA) | 165.61 |
| 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 | 0.888 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.14 |
| Ilogp | 2.18 |
| Xlogp3 | 4.62 |
| Wlogp | 8.83 |
| Mlogp | 3.42 |
| Silicos-it log p | 2.88 |
| Consensus log p | 4.39 |
| Esol log s | -6.31 |
| Esol solubility (mg/ml) | 0.000295 |
| Esol solubility (mol/l) | 0.00000049 |
| Esol class | Poorly sol |
| Ali log s | -7.82 |
| Ali solubility (mg/ml) | 0.00000903 |
| Ali solubility (mol/l) | 0.00000001 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.81 |
| Silicos-it solubility (mg/ml) | 0.00000092 |
| Silicos-it solubility (mol/l) | 1.53E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.69 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 2 |
| 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 | 1 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 3.99 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.781 |
| Logd | 2.808 |
| Logp | 4.966 |
| F (20%) | 0.002 |
| F (30%) | 0.002 |
| Mdck | - |
| Ppb | 97.66% |
| Vdss | 0.399 |
| Fu | 1.70% |
| Cyp1a2-inh | 0.235 |
| Cyp1a2-sub | 0.341 |
| Cyp2c19-inh | 0.884 |
| Cyp2c19-sub | 0.878 |
| Cl | 1.398 |
| T12 | 0.014 |
| H-ht | 0.948 |
| Dili | 0.999 |
| Roa | 0.037 |
| Fdamdd | 0.991 |
| Skinsen | 0.078 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.413 |
| Bcf | 0.257 |
| Igc50 | 4.11 |
| Lc50 | 3.91 |
| Lc50dm | 5.271 |
| Nr-ar | 0 |
| Nr-ar-lbd | 0.012 |
| Nr-ahr | 0.108 |
| Nr-aromatase | 0.258 |
| Nr-er | 0.256 |
| Nr-er-lbd | 0.014 |
| Nr-ppar-gamma | 0.029 |
| Sr-are | 0.647 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.002 |
| Sr-mmp | 0.755 |
| Sr-p53 | 0.006 |
| Vol | 492.118 |
| Dense | 1.219 |
| Flex | 0.333 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 4 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.305 |
| Synth | 3.277 |
| Fsp3 | 0.143 |
| Mce-18 | 60 |
| Natural product-likeness | -1.281 |
| Alarm nmr | 4 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |