| General Information | |
|---|---|
| ZINC ID | ZINC000095559840 |
| Molecular Weight (Da) | 478 |
| SMILES | COCCNC(=O)c1c(NC(=O)c2ccccc2OC(F)(F)F)sc2c1CCC(F)(F)C2 |
| Molecular Formula | C20F5N2O4S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 106.101 |
| HBA | 4 |
| HBD | 2 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 32 |
| LogP | 4.813 |
| Activity (Ki) in nM | 63.096 |
| 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 | |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 0.83887893 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.4 |
| Ilogp | 3.48 |
| Xlogp3 | 4.99 |
| Wlogp | 6.31 |
| Mlogp | 2.41 |
| Silicos-it log p | 5.66 |
| Consensus log p | 4.57 |
| Esol log s | -5.54 |
| Esol solubility (mg/ml) | 1.37E-03 |
| Esol solubility (mol/l) | 2.86E-06 |
| Esol class | Moderately |
| Ali log s | -6.93 |
| Ali solubility (mg/ml) | 5.59E-05 |
| Ali solubility (mol/l) | 1.17E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.25 |
| Silicos-it solubility (mg/ml) | 2.68E-05 |
| Silicos-it solubility (mol/l) | 5.61E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.68 |
| 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 | 3 |
| Synthetic accessibility | 3.63 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.365 |
| Logd | 3.73 |
| Logp | 4.558 |
| F (20%) | 0.012 |
| F (30%) | 0.003 |
| Mdck | 2.21E-05 |
| Ppb | 0.9834 |
| Vdss | 1.076 |
| Fu | 0.0059 |
| Cyp1a2-inh | 0.485 |
| Cyp1a2-sub | 0.902 |
| Cyp2c19-inh | 0.938 |
| Cyp2c19-sub | 0.321 |
| Cl | 4.913 |
| T12 | 0.027 |
| H-ht | 0.98 |
| Dili | 0.96 |
| Roa | 0.796 |
| Fdamdd | 0.792 |
| Skinsen | 0.174 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.771 |
| Bcf | 1.148 |
| Igc50 | 3.625 |
| Lc50 | 5.264 |
| Lc50dm | 6.119 |
| Nr-ar | 0.041 |
| Nr-ar-lbd | 0.495 |
| Nr-ahr | 0.952 |
| Nr-aromatase | 0.946 |
| Nr-er | 0.368 |
| Nr-er-lbd | 0.615 |
| Nr-ppar-gamma | 0.953 |
| Sr-are | 0.607 |
| Sr-atad5 | 0.469 |
| Sr-hse | 0.078 |
| Sr-mmp | 0.842 |
| Sr-p53 | 0.886 |
| Vol | 416.353 |
| Dense | 1.148 |
| Flex | 18 |
| Nstereo | 0.556 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 5 |
| Toxicophores | 2 |
| Qed | 1 |
| Synth | 0.457 |
| Fsp3 | 2.775 |
| Mce-18 | 0.4 |
| Natural product-likeness | 52.571 |
| Alarm nmr | -1.501 |
| Bms | 3 |
| Chelating | 0 |
| Pfizer | 5 |
| Gsk | Accepted |
| Goldentriangle | Rejected |