| General Information | |
|---|---|
| ZINC ID | ZINC000095562308 |
| Molecular Weight (Da) | 456 |
| SMILES | COC1CN(C(=O)c2c(NC(=O)c3ccccc3OC(F)(F)F)sc3c2CCOC3)C1 |
| Molecular Formula | C20F3N2O5S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 105.911 |
| HBA | 5 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 31 |
| LogP | 3.798 |
| Activity (Ki) in nM | 38.019 |
| Polar Surface Area (PSA) | 105.34 |
| 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 | 0.94619023 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.4 |
| Ilogp | 3.39 |
| Xlogp3 | 3.38 |
| Wlogp | 3.98 |
| Mlogp | 1.39 |
| Silicos-it log p | 4.25 |
| Consensus log p | 3.28 |
| Esol log s | -4.53 |
| Esol solubility (mg/ml) | 0.0134 |
| Esol solubility (mol/l) | 0.0000292 |
| Esol class | Moderately |
| Ali log s | -5.27 |
| Ali solubility (mg/ml) | 0.00245 |
| Ali solubility (mol/l) | 0.00000536 |
| Ali class | Moderately |
| Silicos-it logsw | -5.26 |
| Silicos-it solubility (mg/ml) | 0.00249 |
| Silicos-it solubility (mol/l) | 0.00000546 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.68 |
| 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 | 3.62 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.8 |
| Logd | 3.237 |
| Logp | 3.399 |
| F (20%) | 0.019 |
| F (30%) | 0.004 |
| Mdck | 2.76E-05 |
| Ppb | 0.9764 |
| Vdss | 0.945 |
| Fu | 0.0177 |
| Cyp1a2-inh | 0.335 |
| Cyp1a2-sub | 0.78 |
| Cyp2c19-inh | 0.85 |
| Cyp2c19-sub | 0.66 |
| Cl | 3.569 |
| T12 | 0.074 |
| H-ht | 0.994 |
| Dili | 0.973 |
| Roa | 0.948 |
| Fdamdd | 0.591 |
| Skinsen | 0.078 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.31 |
| Bcf | 1.114 |
| Igc50 | 2.951 |
| Lc50 | 3.492 |
| Lc50dm | 4.271 |
| Nr-ar | 0.019 |
| Nr-ar-lbd | 0.577 |
| Nr-ahr | 0.94 |
| Nr-aromatase | 0.916 |
| Nr-er | 0.301 |
| Nr-er-lbd | 0.626 |
| Nr-ppar-gamma | 0.962 |
| Sr-are | 0.391 |
| Sr-atad5 | 0.197 |
| Sr-hse | 0.03 |
| Sr-mmp | 0.611 |
| Sr-p53 | 0.756 |
| Vol | 404.451 |
| Dense | 1.128 |
| Flex | 0.364 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | 2 |
| Toxicophores | 1 |
| Qed | 0.746 |
| Synth | 2.731 |
| Fsp3 | 0.4 |
| Mce-18 | 60.714 |
| Natural product-likeness | -1.616 |
| Alarm nmr | 3 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 2 |
| Gsk | Rejected |
| Goldentriangle | Accepted |