| General Information | |
|---|---|
| ZINC ID | ZINC000028954352 |
| Molecular Weight (Da) | 412 |
| SMILES | CCOC(=O)c1s/c(=NC(=O)c2cccc(C(F)(F)F)c2)n(CC2CC2)c1C |
| Molecular Formula | C19F3N2O3S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 98.109 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 28 |
| LogP | 5.527 |
| Activity (Ki) in nM | 109.648 |
| Polar Surface Area (PSA) | 88.9 |
| 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 | 0.90770781 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.42 |
| Ilogp | 3.78 |
| Xlogp3 | 4.59 |
| Wlogp | 5.29 |
| Mlogp | 3.25 |
| Silicos-it log p | 6.04 |
| Consensus log p | 4.59 |
| Esol log s | -5.05 |
| Esol solubility (mg/ml) | 3.66E-03 |
| Esol solubility (mol/l) | 8.88E-06 |
| Esol class | Moderately |
| Ali log s | -6.18 |
| Ali solubility (mg/ml) | 2.72E-04 |
| Ali solubility (mol/l) | 6.59E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -5.66 |
| Silicos-it solubility (mg/ml) | 9.09E-04 |
| Silicos-it solubility (mol/l) | 2.20E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.56 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 3.63 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.671 |
| Logd | 3.865 |
| Logp | 4.513 |
| F (20%) | 0.03 |
| F (30%) | 0.01 |
| Mdck | 2.03E-05 |
| Ppb | 0.9945 |
| Vdss | 1.237 |
| Fu | 0.0096 |
| Cyp1a2-inh | 0.671 |
| Cyp1a2-sub | 0.713 |
| Cyp2c19-inh | 0.92 |
| Cyp2c19-sub | 0.141 |
| Cl | 2.426 |
| T12 | 0.025 |
| H-ht | 0.332 |
| Dili | 0.562 |
| Roa | 0.063 |
| Fdamdd | 0.318 |
| Skinsen | 0.032 |
| Ec | 0.003 |
| Ei | 0.025 |
| Respiratory | 0.347 |
| Bcf | 1.03 |
| Igc50 | 3.743 |
| Lc50 | 5.015 |
| Lc50dm | 5.505 |
| Nr-ar | 0.072 |
| Nr-ar-lbd | 0.307 |
| Nr-ahr | 0.713 |
| Nr-aromatase | 0.732 |
| Nr-er | 0.535 |
| Nr-er-lbd | 0.086 |
| Nr-ppar-gamma | 0.789 |
| Sr-are | 0.261 |
| Sr-atad5 | 0.009 |
| Sr-hse | 0.204 |
| Sr-mmp | 0.655 |
| Sr-p53 | 0.698 |
| Vol | 378.131 |
| Dense | 1.09 |
| Flex | 17 |
| Nstereo | 0.471 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 2 |
| Qed | 1 |
| Synth | 0.692 |
| Fsp3 | 2.565 |
| Mce-18 | 0.421 |
| Natural product-likeness | 46.667 |
| Alarm nmr | -1.911 |
| Bms | 3 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |