| General Information | |
|---|---|
| ZINC ID | ZINC000028898543 |
| Molecular Weight (Da) | 567 |
| SMILES | C[C@H](NS(=O)(=O)C(F)(F)F)c1ccc(S(=O)(=O)c2ccc(N)cc2S(=O)(=O)c2ccccc2F)cc1 |
| Molecular Formula | C21F4N2O6S3 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 125.458 |
| HBA | 6 |
| HBD | 2 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 36 |
| LogP | 4.926 |
| Activity (Ki) in nM | 10 |
| 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 | 0.82 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.14 |
| Ilogp | 1.77 |
| Xlogp3 | 3.45 |
| Wlogp | 8.18 |
| Mlogp | 2.94 |
| Silicos-it log p | 2.22 |
| Consensus log p | 3.71 |
| Esol log s | -5.37 |
| Esol solubility (mg/ml) | 0.00243 |
| Esol solubility (mol/l) | 0.00000428 |
| Esol class | Moderately |
| Ali log s | -6.61 |
| Ali solubility (mg/ml) | 0.000139 |
| Ali solubility (mol/l) | 0.00000024 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.24 |
| Silicos-it solubility (mg/ml) | 0.00000324 |
| Silicos-it solubility (mol/l) | 5.71E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.31 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 2 |
| Veber number of violations | 1 |
| Egan number of violations | 2 |
| Muegge number of violations | 2 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 1 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.91 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.709 |
| Logd | 2.759 |
| Logp | 4.092 |
| F (20%) | 0.002 |
| F (30%) | 0.002 |
| Mdck | - |
| Ppb | 97.26% |
| Vdss | 0.367 |
| Fu | 2.32% |
| Cyp1a2-inh | 0.093 |
| Cyp1a2-sub | 0.142 |
| Cyp2c19-inh | 0.478 |
| Cyp2c19-sub | 0.883 |
| Cl | 1.24 |
| T12 | 0.013 |
| H-ht | 0.967 |
| Dili | 0.999 |
| Roa | 0.028 |
| Fdamdd | 0.987 |
| Skinsen | 0.048 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.39 |
| Bcf | 0.184 |
| Igc50 | 3.403 |
| Lc50 | 3.806 |
| Lc50dm | 5.267 |
| Nr-ar | 0 |
| Nr-ar-lbd | 0.015 |
| Nr-ahr | 0.065 |
| Nr-aromatase | 0.17 |
| Nr-er | 0.271 |
| Nr-er-lbd | 0.013 |
| Nr-ppar-gamma | 0.006 |
| Sr-are | 0.519 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.002 |
| Sr-mmp | 0.572 |
| Sr-p53 | 0.003 |
| Vol | 476.907 |
| Dense | 1.187 |
| 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 | 0.329 |
| Synth | 3.164 |
| Fsp3 | 0.143 |
| Mce-18 | 58 |
| Natural product-likeness | -1.141 |
| Alarm nmr | 5 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |