| General Information | |
|---|---|
| ZINC ID | ZINC000028645286 |
| Molecular Weight (Da) | 451 |
| SMILES | O=C(NCc1ccccc1)c1cnc(Nc2cccc(Br)c2)nc1C(F)(F)F |
| Molecular Formula | C19Br1F3N4O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 102.469 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 28 |
| LogP | 5.033 |
| Activity (Ki) in nM | 229.087 |
| Polar Surface Area (PSA) | 66.91 |
| 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 | 1.15723586 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.11 |
| Ilogp | 3.18 |
| Xlogp3 | 4.46 |
| Wlogp | 5.93 |
| Mlogp | 3.33 |
| Silicos-it log p | 4.4 |
| Consensus log p | 4.26 |
| Esol log s | -5.46 |
| Esol solubility (mg/ml) | 1.56E-03 |
| Esol solubility (mol/l) | 3.46E-06 |
| Esol class | Moderately |
| Ali log s | -5.58 |
| Ali solubility (mg/ml) | 1.17E-03 |
| Ali solubility (mol/l) | 2.60E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -8.76 |
| Silicos-it solubility (mg/ml) | 7.91E-07 |
| Silicos-it solubility (mol/l) | 1.75E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.89 |
| 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 | 2.74 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.912 |
| Logd | 3.973 |
| Logp | 4.374 |
| F (20%) | 0.001 |
| F (30%) | 0.001 |
| Mdck | 2.06E-05 |
| Ppb | 0.9797 |
| Vdss | 1.536 |
| Fu | 0.0091 |
| Cyp1a2-inh | 0.835 |
| Cyp1a2-sub | 0.573 |
| Cyp2c19-inh | 0.956 |
| Cyp2c19-sub | 0.062 |
| Cl | 3.344 |
| T12 | 0.339 |
| H-ht | 0.973 |
| Dili | 0.922 |
| Roa | 0.684 |
| Fdamdd | 0.949 |
| Skinsen | 0.431 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.931 |
| Bcf | 1.095 |
| Igc50 | 3.985 |
| Lc50 | 5.623 |
| Lc50dm | 6.731 |
| Nr-ar | 0.091 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.917 |
| Nr-aromatase | 0.861 |
| Nr-er | 0.246 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.015 |
| Sr-are | 0.209 |
| Sr-atad5 | 0.041 |
| Sr-hse | 0.033 |
| Sr-mmp | 0.759 |
| Sr-p53 | 0.305 |
| Vol | 375.41 |
| Dense | 1.199 |
| Flex | 20 |
| Nstereo | 0.3 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 3 |
| Qed | 1 |
| Synth | 0.619 |
| Fsp3 | 2.739 |
| Mce-18 | 0.105 |
| Natural product-likeness | 19 |
| Alarm nmr | -1.42 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |