| General Information | |
|---|---|
| ZINC ID | ZINC000095562279 |
| Molecular Weight (Da) | 464 |
| SMILES | O=C(Nc1sc2c(c1C(=O)N1CC(F)(F)C1)CCOC2)c1c(F)cccc1C(F)(F)F |
| Molecular Formula | C19F6N2O3S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 98.481 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 31 |
| LogP | 3.42 |
| Activity (Ki) in nM | 6.457 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 0.95612591 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.37 |
| Ilogp | 2.56 |
| Xlogp3 | 3.93 |
| Wlogp | 6.01 |
| Mlogp | 3.11 |
| Silicos-it log p | 5.9 |
| Consensus log p | 4.3 |
| Esol log s | -5.06 |
| Esol solubility (mg/ml) | 0.00403 |
| Esol solubility (mol/l) | 0.00000868 |
| Esol class | Moderately |
| Ali log s | -5.45 |
| Ali solubility (mg/ml) | 0.00163 |
| Ali solubility (mol/l) | 0.00000352 |
| Ali class | Moderately |
| Silicos-it logsw | -6.44 |
| Silicos-it solubility (mg/ml) | 0.000167 |
| Silicos-it solubility (mol/l) | 0.00000036 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.34 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| 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 | 3.52 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.727 |
| Logd | 3.259 |
| Logp | 3.349 |
| F (20%) | 0.024 |
| F (30%) | 0.003 |
| Mdck | 1.74E-05 |
| Ppb | 0.9746 |
| Vdss | 1.54 |
| Fu | 0.0144 |
| Cyp1a2-inh | 0.352 |
| Cyp1a2-sub | 0.354 |
| Cyp2c19-inh | 0.731 |
| Cyp2c19-sub | 0.632 |
| Cl | 3.024 |
| T12 | 0.007 |
| H-ht | 0.991 |
| Dili | 0.949 |
| Roa | 0.978 |
| Fdamdd | 0.918 |
| Skinsen | 0.203 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.877 |
| Bcf | 1.078 |
| Igc50 | 3.721 |
| Lc50 | 5.228 |
| Lc50dm | 6.593 |
| Nr-ar | 0.586 |
| Nr-ar-lbd | 0.933 |
| Nr-ahr | 0.918 |
| Nr-aromatase | 0.725 |
| Nr-er | 0.575 |
| Nr-er-lbd | 0.512 |
| Nr-ppar-gamma | 0.972 |
| Sr-are | 0.583 |
| Sr-atad5 | 0.006 |
| Sr-hse | 0.023 |
| Sr-mmp | 0.778 |
| Sr-p53 | 0.646 |
| Vol | 387.778 |
| Dense | 1.197 |
| Flex | 0.273 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 1 |
| Nonbiodegradable | 3 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | 3 |
| Toxicophores | 1 |
| Qed | 0.689 |
| Synth | 2.955 |
| Fsp3 | 0.368 |
| Mce-18 | 68.923 |
| Natural product-likeness | -1.711 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 3 |
| Gsk | Rejected |
| Goldentriangle | Accepted |