| General Information | |
|---|---|
| ZINC ID | ZINC000095560507 |
| Molecular Weight (Da) | 440 |
| SMILES | COC1CN(C(=O)c2c(NC(=O)c3ccccc3C(F)(F)F)sc3c2CCOC3)C1 |
| Molecular Formula | C20F3N2O4S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 104.31 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 30 |
| LogP | 2.62 |
| Activity (Ki) in nM | 15.136 |
| Polar Surface Area (PSA) | 96.11 |
| 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 | 0.88016444 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.4 |
| Ilogp | 2.89 |
| Xlogp3 | 3.08 |
| Wlogp | 3.99 |
| Mlogp | 2.19 |
| Silicos-it log p | 4.7 |
| Consensus log p | 3.37 |
| Esol log s | -4.32 |
| Esol solubility (mg/ml) | 0.0211 |
| Esol solubility (mol/l) | 0.0000478 |
| Esol class | Moderately |
| Ali log s | -4.77 |
| Ali solubility (mg/ml) | 0.00756 |
| Ali solubility (mol/l) | 0.0000172 |
| Ali class | Moderately |
| Silicos-it logsw | -5.54 |
| Silicos-it solubility (mg/ml) | 0.00128 |
| Silicos-it solubility (mol/l) | 0.0000029 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.8 |
| 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 | 1 |
| Synthetic accessibility | 3.6 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.726 |
| Logd | 2.949 |
| Logp | 2.553 |
| F (20%) | 0.018 |
| F (30%) | 0.004 |
| Mdck | 2.36E-05 |
| Ppb | 0.9624 |
| Vdss | 1.034 |
| Fu | 0.0234 |
| Cyp1a2-inh | 0.341 |
| Cyp1a2-sub | 0.501 |
| Cyp2c19-inh | 0.87 |
| Cyp2c19-sub | 0.731 |
| Cl | 2.87 |
| T12 | 0.036 |
| H-ht | 0.982 |
| Dili | 0.961 |
| Roa | 0.958 |
| Fdamdd | 0.664 |
| Skinsen | 0.113 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.372 |
| Bcf | 1.106 |
| Igc50 | 3.049 |
| Lc50 | 3.319 |
| Lc50dm | 4.502 |
| Nr-ar | 0.115 |
| Nr-ar-lbd | 0.66 |
| Nr-ahr | 0.919 |
| Nr-aromatase | 0.871 |
| Nr-er | 0.555 |
| Nr-er-lbd | 0.651 |
| Nr-ppar-gamma | 0.977 |
| Sr-are | 0.425 |
| Sr-atad5 | 0.011 |
| Sr-hse | 0.024 |
| Sr-mmp | 0.725 |
| Sr-p53 | 0.659 |
| Vol | 395.661 |
| Dense | 1.112 |
| Flex | 0.318 |
| 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 | 0.79 |
| Synth | 2.686 |
| Fsp3 | 0.4 |
| Mce-18 | 60.714 |
| Natural product-likeness | -1.685 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 2 |
| Gsk | Rejected |
| Goldentriangle | Accepted |