| General Information | |
|---|---|
| ZINC ID | ZINC000095562398 |
| Molecular Weight (Da) | 446 |
| SMILES | COCCNC(=O)c1c(NC(=O)c2c(F)cccc2C(F)(F)F)sc2c1CCOC2 |
| Molecular Formula | C19F4N2O4S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 101.929 |
| HBA | 4 |
| HBD | 2 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 30 |
| LogP | 2.773 |
| Activity (Ki) in nM | 23.988 |
| Polar Surface Area (PSA) | 104.9 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 0.90985679 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.37 |
| Ilogp | 2.85 |
| Xlogp3 | 3.16 |
| Wlogp | 4.84 |
| Mlogp | 2.08 |
| Silicos-it log p | 5.47 |
| Consensus log p | 3.68 |
| Esol log s | -4.28 |
| Esol solubility (mg/ml) | 0.0236 |
| Esol solubility (mol/l) | 0.000053 |
| Esol class | Moderately |
| Ali log s | -5.03 |
| Ali solubility (mg/ml) | 0.00414 |
| Ali solubility (mol/l) | 0.00000926 |
| Ali class | Moderately |
| Silicos-it logsw | -6.74 |
| Silicos-it solubility (mg/ml) | 0.0000818 |
| Silicos-it solubility (mol/l) | 0.00000018 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.78 |
| 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 | 2 |
| Synthetic accessibility | 3.65 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.78 |
| Logd | 3.018 |
| Logp | 2.532 |
| F (20%) | 0.006 |
| F (30%) | 0.003 |
| Mdck | 2.90E-05 |
| Ppb | 0.9663 |
| Vdss | 1.154 |
| Fu | 0.0169 |
| Cyp1a2-inh | 0.806 |
| Cyp1a2-sub | 0.912 |
| Cyp2c19-inh | 0.925 |
| Cyp2c19-sub | 0.462 |
| Cl | 3.835 |
| T12 | 0.022 |
| H-ht | 0.969 |
| Dili | 0.963 |
| Roa | 0.745 |
| Fdamdd | 0.4 |
| Skinsen | 0.345 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.62 |
| Bcf | 1.09 |
| Igc50 | 3.717 |
| Lc50 | 4.541 |
| Lc50dm | 6.721 |
| Nr-ar | 0.058 |
| Nr-ar-lbd | 0.309 |
| Nr-ahr | 0.932 |
| Nr-aromatase | 0.915 |
| Nr-er | 0.528 |
| Nr-er-lbd | 0.633 |
| Nr-ppar-gamma | 0.964 |
| Sr-are | 0.63 |
| Sr-atad5 | 0.009 |
| Sr-hse | 0.023 |
| Sr-mmp | 0.631 |
| Sr-p53 | 0.671 |
| Vol | 392.989 |
| Dense | 1.135 |
| Flex | 0.5 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 3 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | 3 |
| Toxicophores | 1 |
| Qed | 0.525 |
| Synth | 2.667 |
| Fsp3 | 0.368 |
| Mce-18 | 46.846 |
| Natural product-likeness | -1.951 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 3 |
| Gsk | Rejected |
| Goldentriangle | Accepted |