| General Information | |
|---|---|
| ZINC ID | ZINC000095562665 |
| Molecular Weight (Da) | 447 |
| SMILES | O=C(Nc1sc2c(c1C(=O)N1CC(F)(F)C1)CCC(F)(F)C2)c1ccccc1Cl |
| Molecular Formula | C19Cl1F4N2O2S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 99.884 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 29 |
| LogP | 4.004 |
| Activity (Ki) in nM | 81.2831 |
| Polar Surface Area (PSA) | 77.65 |
| 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 | 0.969 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.37 |
| Ilogp | 2.92 |
| Xlogp3 | 5.21 |
| Wlogp | 5.98 |
| Mlogp | 3.94 |
| Silicos-it log p | 6.08 |
| Consensus log p | 4.83 |
| Esol log s | -5.84 |
| Esol solubility (mg/ml) | 0.000641 |
| Esol solubility (mol/l) | 0.00000143 |
| Esol class | Moderately |
| Ali log s | -6.59 |
| Ali solubility (mg/ml) | 0.000115 |
| Ali solubility (mol/l) | 0.00000025 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7 |
| Silicos-it solubility (mg/ml) | 0.000045 |
| Silicos-it solubility (mol/l) | 0.0000001 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.33 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| 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 | 3.34 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.871 |
| Logd | 3.631 |
| Logp | 4.366 |
| F (20%) | 0.024 |
| F (30%) | 0.023 |
| Mdck | - |
| Ppb | 98.50% |
| Vdss | 1.229 |
| Fu | 1.15% |
| Cyp1a2-inh | 0.295 |
| Cyp1a2-sub | 0.54 |
| Cyp2c19-inh | 0.872 |
| Cyp2c19-sub | 0.663 |
| Cl | 3.871 |
| T12 | 0.008 |
| H-ht | 0.957 |
| Dili | 0.91 |
| Roa | 0.953 |
| Fdamdd | 0.915 |
| Skinsen | 0.232 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.762 |
| Bcf | 1.423 |
| Igc50 | 3.927 |
| Lc50 | 5.593 |
| Lc50dm | 5.733 |
| Nr-ar | 0.712 |
| Nr-ar-lbd | 0.968 |
| Nr-ahr | 0.946 |
| Nr-aromatase | 0.629 |
| Nr-er | 0.496 |
| Nr-er-lbd | 0.638 |
| Nr-ppar-gamma | 0.975 |
| Sr-are | 0.56 |
| Sr-atad5 | 0.315 |
| Sr-hse | 0.215 |
| Sr-mmp | 0.934 |
| Sr-p53 | 0.796 |
| Vol | 382.063 |
| Dense | 1.167 |
| Flex | 0.227 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 5 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.684 |
| Synth | 2.874 |
| Fsp3 | 0.368 |
| Mce-18 | 68.538 |
| Natural product-likeness | -1.508 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |