| General Information | |
|---|---|
| ZINC ID | ZINC000095563986 |
| Molecular Weight (Da) | 428 |
| SMILES | COCCNC(=O)c1c(NC(=O)c2ccccc2C(F)(F)F)sc2c1CCOC2 |
| Molecular Formula | C19F3N2O4S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 101.713 |
| HBA | 4 |
| HBD | 2 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 29 |
| LogP | 2.567 |
| Activity (Ki) in nM | 8709.64 |
| 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 | 0.89293706 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.37 |
| Ilogp | 2.59 |
| Xlogp3 | 3.06 |
| Wlogp | 4.28 |
| Mlogp | 1.97 |
| Silicos-it log p | 5.03 |
| Consensus log p | 3.39 |
| Esol log s | -4.11 |
| Esol solubility (mg/ml) | 0.0332 |
| Esol solubility (mol/l) | 0.0000775 |
| Esol class | Moderately |
| Ali log s | -4.93 |
| Ali solubility (mg/ml) | 0.00504 |
| Ali solubility (mol/l) | 0.0000118 |
| Ali class | Moderately |
| Silicos-it logsw | -6.47 |
| Silicos-it solubility (mg/ml) | 0.000144 |
| Silicos-it solubility (mol/l) | 0.00000033 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.74 |
| 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 | 3.58 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.41 |
| Logd | 3.099 |
| Logp | 2.633 |
| F (20%) | 0.008 |
| F (30%) | 0.01 |
| Mdck | - |
| Ppb | 96.21% |
| Vdss | 0.946 |
| Fu | 1.70% |
| Cyp1a2-inh | 0.85 |
| Cyp1a2-sub | 0.855 |
| Cyp2c19-inh | 0.89 |
| Cyp2c19-sub | 0.476 |
| Cl | 4.066 |
| T12 | 0.039 |
| H-ht | 0.913 |
| Dili | 0.97 |
| Roa | 0.763 |
| Fdamdd | 0.137 |
| Skinsen | 0.37 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.334 |
| Bcf | 0.997 |
| Igc50 | 3.301 |
| Lc50 | 4.171 |
| Lc50dm | 5.425 |
| Nr-ar | 0.038 |
| Nr-ar-lbd | 0.311 |
| Nr-ahr | 0.933 |
| Nr-aromatase | 0.905 |
| Nr-er | 0.686 |
| Nr-er-lbd | 0.669 |
| Nr-ppar-gamma | 0.972 |
| Sr-are | 0.633 |
| Sr-atad5 | 0.018 |
| Sr-hse | 0.031 |
| Sr-mmp | 0.669 |
| Sr-p53 | 0.733 |
| Vol | 386.922 |
| Dense | 1.106 |
| Flex | 0.5 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.691 |
| Synth | 2.512 |
| Fsp3 | 0.368 |
| Mce-18 | 44.615 |
| Natural product-likeness | -1.855 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |