| General Information | |
|---|---|
| ZINC ID | ZINC000040881356 |
| Molecular Weight (Da) | 406 |
| SMILES | CC(C)(C(=O)Nc1ccc(C(F)(F)F)cc1)S(=O)(=O)c1ccc(Cl)cc1 |
| Molecular Formula | C17Cl1F3N1O3S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 92.378 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 26 |
| LogP | 4.395 |
| Activity (Ki) in nM | 57.544 |
| Polar Surface Area (PSA) | 71.62 |
| 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 | 1.08196282 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.24 |
| Ilogp | 2.34 |
| Xlogp3 | 4.72 |
| Wlogp | 6.59 |
| Mlogp | 4.07 |
| Silicos-it log p | 3.96 |
| Consensus log p | 4.34 |
| Esol log s | -5.28 |
| Esol solubility (mg/ml) | 2.15E-03 |
| Esol solubility (mol/l) | 5.31E-06 |
| Esol class | Moderately |
| Ali log s | -5.95 |
| Ali solubility (mg/ml) | 4.52E-04 |
| Ali solubility (mol/l) | 1.11E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -7.08 |
| Silicos-it solubility (mg/ml) | 3.36E-05 |
| Silicos-it solubility (mol/l) | 8.28E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.42 |
| 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 | 2.47 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.491 |
| Logd | 3.529 |
| Logp | 3.995 |
| F (20%) | 0.001 |
| F (30%) | 0.001 |
| Mdck | 2.13E-05 |
| Ppb | 0.9808 |
| Vdss | 0.852 |
| Fu | 0.0134 |
| Cyp1a2-inh | 0.35 |
| Cyp1a2-sub | 0.857 |
| Cyp2c19-inh | 0.917 |
| Cyp2c19-sub | 0.79 |
| Cl | 1.77 |
| T12 | 0.03 |
| H-ht | 0.653 |
| Dili | 0.975 |
| Roa | 0.293 |
| Fdamdd | 0.121 |
| Skinsen | 0.053 |
| Ec | 0.003 |
| Ei | 0.013 |
| Respiratory | 0.044 |
| Bcf | 1.177 |
| Igc50 | 3.804 |
| Lc50 | 4.764 |
| Lc50dm | 5.877 |
| Nr-ar | 0.107 |
| Nr-ar-lbd | 0.008 |
| Nr-ahr | 0.71 |
| Nr-aromatase | 0.292 |
| Nr-er | 0.508 |
| Nr-er-lbd | 0.017 |
| Nr-ppar-gamma | 0.011 |
| Sr-are | 0.651 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.01 |
| Sr-mmp | 0.758 |
| Sr-p53 | 0.056 |
| Vol | 356.31 |
| Dense | 1.137 |
| Flex | 15 |
| Nstereo | 0.4 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 3 |
| Acute aquatic toxicity | 4 |
| Toxicophores | 3 |
| Qed | 2 |
| Synth | 0.811 |
| Fsp3 | 2.131 |
| Mce-18 | 0.235 |
| Natural product-likeness | 20 |
| Alarm nmr | -1.399 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 4 |
| Gsk | Rejected |
| Goldentriangle | Rejected |