| General Information | |
|---|---|
| ZINC ID | ZINC000040893436 |
| Molecular Weight (Da) | 448 |
| SMILES | Cc1ccc(NC(=O)C(C)(C(F)(F)F)C(F)(F)F)cc1S(=O)(=O)N1CCOCC1 |
| Molecular Formula | C16F6N2O4S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 90.775 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 29 |
| LogP | 2.7 |
| Activity (Ki) in nM | 22.909 |
| Polar Surface Area (PSA) | 84.09 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 1.01560342 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.56 |
| Ilogp | 2.77 |
| Xlogp3 | 2.79 |
| Wlogp | 6.12 |
| Mlogp | 1.62 |
| Silicos-it log p | 2.83 |
| Consensus log p | 3.22 |
| Esol log s | -4.07 |
| Esol solubility (mg/ml) | 0.0383 |
| Esol solubility (mol/l) | 0.0000854 |
| Esol class | Moderately |
| Ali log s | -4.21 |
| Ali solubility (mg/ml) | 0.0275 |
| Ali solubility (mol/l) | 0.0000613 |
| Ali class | Moderately |
| Silicos-it logsw | -4.98 |
| Silicos-it solubility (mg/ml) | 0.00467 |
| Silicos-it solubility (mol/l) | 0.0000104 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.05 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| 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 | 1 |
| Synthetic accessibility | 2.99 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.461 |
| Logd | 3.249 |
| Logp | 3.399 |
| F (20%) | 0.114 |
| F (30%) | 0.003 |
| Mdck | 2.03E-05 |
| Ppb | 0.977 |
| Vdss | 1.93 |
| Fu | 0.0235 |
| Cyp1a2-inh | 0.091 |
| Cyp1a2-sub | 0.167 |
| Cyp2c19-inh | 0.524 |
| Cyp2c19-sub | 0.904 |
| Cl | 3.942 |
| T12 | 0.298 |
| H-ht | 0.743 |
| Dili | 0.98 |
| Roa | 0.622 |
| Fdamdd | 0.368 |
| Skinsen | 0.284 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.949 |
| Bcf | 1.05 |
| Igc50 | 2.819 |
| Lc50 | 3.801 |
| Lc50dm | 5.241 |
| Nr-ar | 0.013 |
| Nr-ar-lbd | 0.009 |
| Nr-ahr | 0.354 |
| Nr-aromatase | 0.7 |
| Nr-er | 0.367 |
| Nr-er-lbd | 0.014 |
| Nr-ppar-gamma | 0.01 |
| Sr-are | 0.684 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.009 |
| Sr-mmp | 0.501 |
| Sr-p53 | 0.285 |
| Vol | 369.702 |
| Dense | 1.212 |
| Flex | 0.467 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 1 |
| Nonbiodegradable | 3 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 2 |
| Qed | 0.719 |
| Synth | 2.638 |
| Fsp3 | 0.562 |
| Mce-18 | 53.36 |
| Natural product-likeness | -1.775 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |