| General Information | |
|---|---|
| ZINC ID | ZINC000095561415 |
| Molecular Weight (Da) | 444 |
| SMILES | COCCNC(=O)c1c(NC(=O)c2ccccc2OC(F)(F)F)sc2c1CCOC2 |
| Molecular Formula | C19F3N2O5S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 103.313 |
| HBA | 5 |
| HBD | 2 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 30 |
| LogP | 3.745 |
| Activity (Ki) in nM | 95.499 |
| Polar Surface Area (PSA) | 114.13 |
| 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 | 0.94307059 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.37 |
| Ilogp | 3.09 |
| Xlogp3 | 3.35 |
| Wlogp | 4.27 |
| Mlogp | 1.17 |
| Silicos-it log p | 4.59 |
| Consensus log p | 3.29 |
| Esol log s | -4.32 |
| Esol solubility (mg/ml) | 2.14E-02 |
| Esol solubility (mol/l) | 4.82E-05 |
| Esol class | Moderately |
| Ali log s | -5.42 |
| Ali solubility (mg/ml) | 1.67E-03 |
| Ali solubility (mol/l) | 3.77E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -6.2 |
| Silicos-it solubility (mg/ml) | 2.80E-04 |
| Silicos-it solubility (mol/l) | 6.31E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.63 |
| 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 | 3.6 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.46 |
| Logd | 3.361 |
| Logp | 3.451 |
| F (20%) | 0.009 |
| F (30%) | 0.006 |
| Mdck | 3.46E-05 |
| Ppb | 0.9752 |
| Vdss | 0.887 |
| Fu | 0.0136 |
| Cyp1a2-inh | 0.795 |
| Cyp1a2-sub | 0.943 |
| Cyp2c19-inh | 0.833 |
| Cyp2c19-sub | 0.35 |
| Cl | 4.744 |
| T12 | 0.079 |
| H-ht | 0.983 |
| Dili | 0.98 |
| Roa | 0.714 |
| Fdamdd | 0.224 |
| Skinsen | 0.191 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.269 |
| Bcf | 0.859 |
| Igc50 | 3.241 |
| Lc50 | 4.215 |
| Lc50dm | 4.966 |
| Nr-ar | 0.014 |
| Nr-ar-lbd | 0.246 |
| Nr-ahr | 0.944 |
| Nr-aromatase | 0.93 |
| Nr-er | 0.496 |
| Nr-er-lbd | 0.614 |
| Nr-ppar-gamma | 0.96 |
| Sr-are | 0.576 |
| Sr-atad5 | 0.46 |
| Sr-hse | 0.034 |
| Sr-mmp | 0.594 |
| Sr-p53 | 0.802 |
| Vol | 395.712 |
| Dense | 1.122 |
| Flex | 18 |
| Nstereo | 0.556 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 4 |
| Toxicophores | 2 |
| Qed | 1 |
| Synth | 0.64 |
| Fsp3 | 2.563 |
| Mce-18 | 0.368 |
| Natural product-likeness | 44.615 |
| Alarm nmr | -1.778 |
| Bms | 3 |
| Chelating | 0 |
| Pfizer | 4 |
| Gsk | Accepted |
| Goldentriangle | Rejected |