| General Information | |
|---|---|
| ZINC ID | ZINC000040425094 |
| Molecular Weight (Da) | 487 |
| SMILES | O=C(CCc1nc(-c2ccc(F)cc2Cl)no1)Nc1nc2ccc(OC(F)(F)F)cc2s1 |
| Molecular Formula | C19Cl1F4N4O3S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 106.386 |
| HBA | 6 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 32 |
| LogP | 5.96 |
| Activity (Ki) in nM | 3.02 |
| Polar Surface Area (PSA) | 118.38 |
| 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 | 1.01575315 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 20 |
| Fraction csp3 | 0.16 |
| Ilogp | 3.43 |
| Xlogp3 | 5.6 |
| Wlogp | 7.1 |
| Mlogp | 3.23 |
| Silicos-it log p | 6 |
| Consensus log p | 5.07 |
| Esol log s | -6.32 |
| Esol solubility (mg/ml) | 0.000233 |
| Esol solubility (mol/l) | 0.00000047 |
| Esol class | Poorly sol |
| Ali log s | -7.85 |
| Ali solubility (mg/ml) | 0.0000069 |
| Ali solubility (mol/l) | 1.42E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.64 |
| Silicos-it solubility (mg/ml) | 0.00000111 |
| Silicos-it solubility (mol/l) | 2.28E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.29 |
| 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 | 3 |
| Synthetic accessibility | 3.39 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.839 |
| Logd | 4.238 |
| Logp | 4.999 |
| F (20%) | 0.001 |
| F (30%) | 0.001 |
| Mdck | 1.72E-05 |
| Ppb | 1.0043 |
| Vdss | 2.553 |
| Fu | 0.0056 |
| Cyp1a2-inh | 0.973 |
| Cyp1a2-sub | 0.771 |
| Cyp2c19-inh | 0.878 |
| Cyp2c19-sub | 0.059 |
| Cl | 3.277 |
| T12 | 0.045 |
| H-ht | 0.999 |
| Dili | 0.991 |
| Roa | 0.974 |
| Fdamdd | 0.849 |
| Skinsen | 0.121 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.973 |
| Bcf | 1.824 |
| Igc50 | 4.078 |
| Lc50 | 4.679 |
| Lc50dm | 6.009 |
| Nr-ar | 0.246 |
| Nr-ar-lbd | 0.367 |
| Nr-ahr | 0.979 |
| Nr-aromatase | 0.379 |
| Nr-er | 0.398 |
| Nr-er-lbd | 0.004 |
| Nr-ppar-gamma | 0.788 |
| Sr-are | 0.883 |
| Sr-atad5 | 0.861 |
| Sr-hse | 0.039 |
| Sr-mmp | 0.61 |
| Sr-p53 | 0.871 |
| Vol | 404.938 |
| Dense | 1.2 |
| Flex | 0.304 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 3 |
| Toxicophores | 2 |
| Qed | 0.399 |
| Synth | 2.985 |
| Fsp3 | 0.158 |
| Mce-18 | 25 |
| Natural product-likeness | -2.436 |
| Alarm nmr | 4 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 3 |
| Gsk | Rejected |
| Goldentriangle | Accepted |