| General Information | |
|---|---|
| ZINC ID | ZINC000028645226 |
| Molecular Weight (Da) | 372 |
| SMILES | O=C(NCc1ccccc1)c1cnc(Nc2ccccc2)nc1C(F)(F)F |
| Molecular Formula | C19F3N4O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 94.846 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 27 |
| LogP | 4.285 |
| Activity (Ki) in nM | 398.107 |
| 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 | 0.98384261 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.11 |
| Ilogp | 2.86 |
| Xlogp3 | 3.77 |
| Wlogp | 5.17 |
| Mlogp | 3 |
| Silicos-it log p | 3.71 |
| Consensus log p | 3.7 |
| Esol log s | -4.55 |
| Esol solubility (mg/ml) | 1.04E-02 |
| Esol solubility (mol/l) | 2.79E-05 |
| Esol class | Moderately |
| Ali log s | -4.87 |
| Ali solubility (mg/ml) | 5.04E-03 |
| Ali solubility (mol/l) | 1.35E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -7.97 |
| Silicos-it solubility (mg/ml) | 3.95E-06 |
| Silicos-it solubility (mol/l) | 1.06E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.89 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| 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 | 2.61 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.328 |
| Logd | 3.74 |
| Logp | 3.71 |
| F (20%) | 0.069 |
| F (30%) | 0.01 |
| Mdck | 2.04E-05 |
| Ppb | 0.9671 |
| Vdss | 1.766 |
| Fu | 0.0233 |
| Cyp1a2-inh | 0.815 |
| Cyp1a2-sub | 0.463 |
| Cyp2c19-inh | 0.925 |
| Cyp2c19-sub | 0.062 |
| Cl | 5.086 |
| T12 | 0.512 |
| H-ht | 0.985 |
| Dili | 0.933 |
| Roa | 0.497 |
| Fdamdd | 0.931 |
| Skinsen | 0.503 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.924 |
| Bcf | 0.849 |
| Igc50 | 3.364 |
| Lc50 | 4.632 |
| Lc50dm | 6.302 |
| Nr-ar | 0.313 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.909 |
| Nr-aromatase | 0.9 |
| Nr-er | 0.292 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.03 |
| Sr-are | 0.21 |
| Sr-atad5 | 0.063 |
| Sr-hse | 0.012 |
| Sr-mmp | 0.528 |
| Sr-p53 | 0.216 |
| Vol | 356.126 |
| Dense | 1.045 |
| Flex | 20 |
| Nstereo | 0.3 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 2 |
| Qed | 1 |
| Synth | 0.735 |
| Fsp3 | 2.592 |
| Mce-18 | 0.105 |
| Natural product-likeness | 18 |
| Alarm nmr | -1.262 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |