| General Information | |
|---|---|
| ZINC ID | ZINC000095560644 |
| Molecular Weight (Da) | 496 |
| SMILES | O=C(Nc1sc2c(c1C(=O)N1CC(F)(F)C1)CCC(F)(F)C2)c1ccccc1OC(F)(F)F |
| Molecular Formula | C20F7N2O3S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 102.653 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 33 |
| LogP | 5.46 |
| Activity (Ki) in nM | 138.038 |
| Polar Surface Area (PSA) | 86.88 |
| 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 | 0.91268765 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.4 |
| Ilogp | 3.05 |
| Xlogp3 | 5.77 |
| Wlogp | 7.48 |
| Mlogp | 3.43 |
| Silicos-it log p | 6.08 |
| Consensus log p | 5.16 |
| Esol log s | -6.34 |
| Esol solubility (mg/ml) | 0.000228 |
| Esol solubility (mol/l) | 0.00000046 |
| Esol class | Poorly sol |
| Ali log s | -7.36 |
| Ali solubility (mg/ml) | 0.0000215 |
| Ali solubility (mol/l) | 4.33E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.96 |
| Silicos-it solubility (mg/ml) | 0.0000551 |
| Silicos-it solubility (mol/l) | 0.00000011 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.23 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 2 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.51 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.117 |
| Logd | 3.978 |
| Logp | 5.117 |
| F (20%) | 0.097 |
| F (30%) | 0.087 |
| Mdck | - |
| Ppb | 99.05% |
| Vdss | 1.434 |
| Fu | 0.47% |
| Cyp1a2-inh | 0.194 |
| Cyp1a2-sub | 0.665 |
| Cyp2c19-inh | 0.833 |
| Cyp2c19-sub | 0.58 |
| Cl | 4.276 |
| T12 | 0.009 |
| H-ht | 0.992 |
| Dili | 0.945 |
| Roa | 0.961 |
| Fdamdd | 0.926 |
| Skinsen | 0.138 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.869 |
| Bcf | 1.112 |
| Igc50 | 3.726 |
| Lc50 | 5.609 |
| Lc50dm | 6.119 |
| Nr-ar | 0.557 |
| Nr-ar-lbd | 0.964 |
| Nr-ahr | 0.948 |
| Nr-aromatase | 0.86 |
| Nr-er | 0.342 |
| Nr-er-lbd | 0.58 |
| Nr-ppar-gamma | 0.964 |
| Sr-are | 0.548 |
| Sr-atad5 | 0.253 |
| Sr-hse | 0.212 |
| Sr-mmp | 0.927 |
| Sr-p53 | 0.888 |
| Vol | 411.141 |
| Dense | 1.207 |
| Flex | 0.318 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 1 |
| Nonbiodegradable | 1 |
| Skin sensitization | 5 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.599 |
| Synth | 3.049 |
| Fsp3 | 0.4 |
| Mce-18 | 75 |
| Natural product-likeness | -1.282 |
| Alarm nmr | 3 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |