| General Information | |
|---|---|
| ZINC ID | ZINC000028898424 |
| Molecular Weight (Da) | 568 |
| SMILES | C[C@H](NS(=O)(=O)C(F)(F)F)c1ccc(S(=O)(=O)c2ccc(O)cc2S(=O)(=O)c2ccccc2F)cc1 |
| Molecular Formula | C21F4N1O7S3 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 122.452 |
| HBA | 7 |
| HBD | 2 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 36 |
| LogP | 5.405 |
| Activity (Ki) in nM | 1.2882 |
| Polar Surface Area (PSA) | 159.82 |
| 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 | 0.817 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.14 |
| Ilogp | 1.62 |
| Xlogp3 | 3.77 |
| Wlogp | 8.3 |
| Mlogp | 2.94 |
| Silicos-it log p | 2.46 |
| Consensus log p | 3.82 |
| Esol log s | -5.58 |
| Esol solubility (mg/ml) | 0.00151 |
| Esol solubility (mol/l) | 0.00000266 |
| Esol class | Moderately |
| Ali log s | -6.82 |
| Ali solubility (mg/ml) | 0.000086 |
| Ali solubility (mol/l) | 0.00000015 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.03 |
| Silicos-it solubility (mg/ml) | 0.00000536 |
| Silicos-it solubility (mol/l) | 9.44E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.09 |
| 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 | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 3.94 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.427 |
| Logd | 2.755 |
| Logp | 4.286 |
| F (20%) | 0.002 |
| F (30%) | 0.004 |
| Mdck | - |
| Ppb | 97.41% |
| Vdss | 0.284 |
| Fu | 1.38% |
| Cyp1a2-inh | 0.134 |
| Cyp1a2-sub | 0.277 |
| Cyp2c19-inh | 0.501 |
| Cyp2c19-sub | 0.862 |
| Cl | 1.082 |
| T12 | 0.028 |
| H-ht | 0.954 |
| Dili | 0.999 |
| Roa | 0.046 |
| Fdamdd | 0.989 |
| Skinsen | 0.046 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.111 |
| Bcf | 0.201 |
| Igc50 | 3.695 |
| Lc50 | 3.873 |
| Lc50dm | 5.136 |
| Nr-ar | 0 |
| Nr-ar-lbd | 0.02 |
| Nr-ahr | 0.06 |
| Nr-aromatase | 0.099 |
| Nr-er | 0.251 |
| Nr-er-lbd | 0.015 |
| Nr-ppar-gamma | 0.005 |
| Sr-are | 0.41 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.002 |
| Sr-mmp | 0.799 |
| Sr-p53 | 0.002 |
| Vol | 474.7 |
| Dense | 1.194 |
| Flex | 0.333 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.416 |
| Synth | 3.176 |
| Fsp3 | 0.143 |
| Mce-18 | 58 |
| Natural product-likeness | -0.956 |
| Alarm nmr | 4 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |