| General Information | |
|---|---|
| ZINC ID | ZINC000095561704 |
| Molecular Weight (Da) | 456 |
| SMILES | O=C(Nc1sc2c(c1C(=O)N1CCOCC1)CCOC2)c1cccc(OC(F)(F)F)c1 |
| Molecular Formula | C20F3N2O5S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 106.241 |
| HBA | 5 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 31 |
| LogP | 3.769 |
| Activity (Ki) in nM | 741.31 |
| 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 | |
| Glucocorticoid receptor binding | - |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 0.9491204 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.4 |
| Ilogp | 3.26 |
| Xlogp3 | 3.31 |
| Wlogp | 3.98 |
| Mlogp | 1.39 |
| Silicos-it log p | 4.43 |
| Consensus log p | 3.27 |
| Esol log s | -4.56 |
| Esol solubility (mg/ml) | 1.27E-02 |
| Esol solubility (mol/l) | 2.78E-05 |
| Esol class | Moderately |
| Ali log s | -5.2 |
| Ali solubility (mg/ml) | 2.89E-03 |
| Ali solubility (mol/l) | 6.34E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -5.38 |
| Silicos-it solubility (mg/ml) | 1.88E-03 |
| Silicos-it solubility (mol/l) | 4.12E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.73 |
| 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 | 3.64 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.775 |
| Logd | 3.356 |
| Logp | 3.834 |
| F (20%) | 0.049 |
| F (30%) | 0.022 |
| Mdck | 2.68E-05 |
| Ppb | 0.9749 |
| Vdss | 0.962 |
| Fu | 0.0192 |
| Cyp1a2-inh | 0.392 |
| Cyp1a2-sub | 0.862 |
| Cyp2c19-inh | 0.721 |
| Cyp2c19-sub | 0.303 |
| Cl | 3.557 |
| T12 | 0.172 |
| H-ht | 0.993 |
| Dili | 0.974 |
| Roa | 0.951 |
| Fdamdd | 0.092 |
| Skinsen | 0.16 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.111 |
| Bcf | 0.922 |
| Igc50 | 2.65 |
| Lc50 | 3.671 |
| Lc50dm | 4.287 |
| Nr-ar | 0.011 |
| Nr-ar-lbd | 0.481 |
| Nr-ahr | 0.92 |
| Nr-aromatase | 0.629 |
| Nr-er | 0.499 |
| Nr-er-lbd | 0.569 |
| Nr-ppar-gamma | 0.956 |
| Sr-are | 0.43 |
| Sr-atad5 | 0.245 |
| Sr-hse | 0.015 |
| Sr-mmp | 0.361 |
| Sr-p53 | 0.597 |
| Vol | 404.451 |
| Dense | 1.128 |
| Flex | 24 |
| Nstereo | 0.292 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 4 |
| Toxicophores | 2 |
| Qed | 1 |
| Synth | 0.763 |
| Fsp3 | 2.586 |
| Mce-18 | 0.4 |
| Natural product-likeness | 60 |
| Alarm nmr | -1.94 |
| Bms | 3 |
| Chelating | 0 |
| Pfizer | 4 |
| Gsk | Accepted |
| Goldentriangle | Rejected |