| General Information | |
|---|---|
| ZINC ID | ZINC000116244797 |
| Molecular Weight (Da) | 418 |
| SMILES | CC(C)(C)c1cc(NC(=O)C(C)(C)S(=O)(=O)c2ccc(C(F)(F)F)cc2)no1 |
| Molecular Formula | C18F3N2O4S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 95.338 |
| HBA | 5 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 28 |
| LogP | 4.373 |
| Activity (Ki) in nM | 416.869 |
| Polar Surface Area (PSA) | 97.65 |
| 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 | 0.87320637 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.44 |
| Ilogp | 2.8 |
| Xlogp3 | 4.58 |
| Wlogp | 6.22 |
| Mlogp | 2.62 |
| Silicos-it log p | 3.53 |
| Consensus log p | 3.95 |
| Esol log s | -5.15 |
| Esol solubility (mg/ml) | 0.00297 |
| Esol solubility (mol/l) | 0.00000711 |
| Esol class | Moderately |
| Ali log s | -6.35 |
| Ali solubility (mg/ml) | 0.000185 |
| Ali solubility (mol/l) | 0.00000044 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.51 |
| Silicos-it solubility (mg/ml) | 0.00013 |
| Silicos-it solubility (mol/l) | 0.00000031 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.6 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.33 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.645 |
| Logd | 3.415 |
| Logp | 3.582 |
| F (20%) | 0.002 |
| F (30%) | 0.002 |
| Mdck | - |
| Ppb | 97.63% |
| Vdss | 1.786 |
| Fu | 4.39% |
| Cyp1a2-inh | 0.35 |
| Cyp1a2-sub | 0.917 |
| Cyp2c19-inh | 0.944 |
| Cyp2c19-sub | 0.899 |
| Cl | 1.5 |
| T12 | 0.039 |
| H-ht | 0.959 |
| Dili | 0.983 |
| Roa | 0.54 |
| Fdamdd | 0.303 |
| Skinsen | 0.033 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.583 |
| Bcf | 1.527 |
| Igc50 | 4.046 |
| Lc50 | 5.408 |
| Lc50dm | 5.698 |
| Nr-ar | 0.048 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.109 |
| Nr-aromatase | 0.055 |
| Nr-er | 0.35 |
| Nr-er-lbd | 0.011 |
| Nr-ppar-gamma | 0.016 |
| Sr-are | 0.625 |
| Sr-atad5 | 0.002 |
| Sr-hse | 0.007 |
| Sr-mmp | 0.391 |
| Sr-p53 | 0.006 |
| Vol | 380.819 |
| Dense | 1.098 |
| Flex | 0.4 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 3 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.824 |
| Synth | 3.362 |
| Fsp3 | 0.444 |
| Mce-18 | 23 |
| Natural product-likeness | -0.907 |
| Alarm nmr | 4 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |