| General Information | |
|---|---|
| ZINC ID | ZINC000042889713 |
| Molecular Weight (Da) | 522 |
| SMILES | O=C([C@@H]1C[C@H]1c1ccc(C(F)(F)F)cc1)N1CCN(S(=O)(=O)c2cc(O)cc(C(F)(F)F)c2)CC1 |
| Molecular Formula | C22F6N2O4S1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 114.015 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 35 |
| LogP | 3.823 |
| Activity (Ki) in nM | 6.0256 |
| Polar Surface Area (PSA) | 86.3 |
| 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 | 0.969 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.41 |
| Ilogp | 3.15 |
| Xlogp3 | 3.6 |
| Wlogp | 6.69 |
| Mlogp | 3.23 |
| Silicos-it log p | 3.48 |
| Consensus log p | 4.03 |
| Esol log s | -5.14 |
| Esol solubility (mg/ml) | 0.00379 |
| Esol solubility (mol/l) | 0.00000726 |
| Esol class | Moderately |
| Ali log s | -5.1 |
| Ali solubility (mg/ml) | 0.00416 |
| Ali solubility (mol/l) | 0.00000796 |
| Ali class | Moderately |
| Silicos-it logsw | -5.93 |
| Silicos-it solubility (mg/ml) | 0.000611 |
| Silicos-it solubility (mol/l) | 0.00000117 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.93 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 2 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.97 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.348 |
| Logd | 4.138 |
| Logp | 4.258 |
| F (20%) | 0.008 |
| F (30%) | 0.012 |
| Mdck | - |
| Ppb | 97.99% |
| Vdss | 2.136 |
| Fu | 2.01% |
| Cyp1a2-inh | 0.206 |
| Cyp1a2-sub | 0.314 |
| Cyp2c19-inh | 0.84 |
| Cyp2c19-sub | 0.633 |
| Cl | 6.186 |
| T12 | 0.026 |
| H-ht | 0.988 |
| Dili | 0.961 |
| Roa | 0.671 |
| Fdamdd | 0.902 |
| Skinsen | 0.015 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.878 |
| Bcf | 1.127 |
| Igc50 | 3.977 |
| Lc50 | 5.423 |
| Lc50dm | 6.622 |
| Nr-ar | 0.119 |
| Nr-ar-lbd | 0.044 |
| Nr-ahr | 0.241 |
| Nr-aromatase | 0.72 |
| Nr-er | 0.414 |
| Nr-er-lbd | 0.027 |
| Nr-ppar-gamma | 0.022 |
| Sr-are | 0.843 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.036 |
| Sr-mmp | 0.811 |
| Sr-p53 | 0.615 |
| Vol | 448.456 |
| Dense | 1.164 |
| Flex | 0.292 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.615 |
| Synth | 3.301 |
| Fsp3 | 0.409 |
| Mce-18 | 107 |
| Natural product-likeness | -1.056 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |