| General Information | |
|---|---|
| ZINC ID | ZINC000095562342 |
| Molecular Weight (Da) | 440 |
| SMILES | O=C(Nc1sc2c(c1C(=O)N1CCOCC1)CCOC2)c1ccccc1C(F)(F)F |
| Molecular Formula | C20F3N2O4S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 104.64 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 30 |
| LogP | 2.592 |
| Activity (Ki) in nM | 34.674 |
| 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 | 0.94129824 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.4 |
| Ilogp | 2.75 |
| Xlogp3 | 3.01 |
| Wlogp | 3.99 |
| Mlogp | 2.19 |
| Silicos-it log p | 4.88 |
| Consensus log p | 3.36 |
| Esol log s | -4.34 |
| Esol solubility (mg/ml) | 0.02 |
| Esol solubility (mol/l) | 0.0000455 |
| Esol class | Moderately |
| Ali log s | -4.69 |
| Ali solubility (mg/ml) | 0.00893 |
| Ali solubility (mol/l) | 0.0000203 |
| Ali class | Moderately |
| Silicos-it logsw | -5.66 |
| Silicos-it solubility (mg/ml) | 0.000964 |
| Silicos-it solubility (mol/l) | 0.00000219 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.85 |
| 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 | 3.63 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.967 |
| Logd | 3.057 |
| Logp | 2.633 |
| F (20%) | 0.064 |
| F (30%) | 0.048 |
| Mdck | 2.62E-05 |
| Ppb | 0.9561 |
| Vdss | 1.076 |
| Fu | 0.0265 |
| Cyp1a2-inh | 0.575 |
| Cyp1a2-sub | 0.655 |
| Cyp2c19-inh | 0.853 |
| Cyp2c19-sub | 0.496 |
| Cl | 3.266 |
| T12 | 0.063 |
| H-ht | 0.968 |
| Dili | 0.959 |
| Roa | 0.912 |
| Fdamdd | 0.049 |
| Skinsen | 0.256 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.124 |
| Bcf | 1.026 |
| Igc50 | 2.855 |
| Lc50 | 3.548 |
| Lc50dm | 4.208 |
| Nr-ar | 0.049 |
| Nr-ar-lbd | 0.601 |
| Nr-ahr | 0.907 |
| Nr-aromatase | 0.511 |
| Nr-er | 0.69 |
| Nr-er-lbd | 0.644 |
| Nr-ppar-gamma | 0.973 |
| Sr-are | 0.529 |
| Sr-atad5 | 0.011 |
| Sr-hse | 0.014 |
| Sr-mmp | 0.456 |
| Sr-p53 | 0.504 |
| Vol | 395.661 |
| Dense | 1.112 |
| Flex | 0.25 |
| 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 | 0.793 |
| Synth | 2.561 |
| Fsp3 | 0.4 |
| Mce-18 | 60 |
| Natural product-likeness | -1.946 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 2 |
| Gsk | Rejected |
| Goldentriangle | Accepted |