| General Information | |
|---|---|
| ZINC ID | ZINC000071318974 |
| Molecular Weight (Da) | 439 |
| SMILES | O=C(Nc1cccc(C(F)(F)F)n1)c1nc(CN2CCC(F)(F)CC2)c2ccccn12 |
| Molecular Formula | C20F5N5O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 99.071 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 31 |
| LogP | 3.853 |
| Activity (Ki) in nM | 346.737 |
| Polar Surface Area (PSA) | 63.05 |
| 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 | 0.92859226 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.35 |
| Ilogp | 2.33 |
| Xlogp3 | 4.23 |
| Wlogp | 5.5 |
| Mlogp | 2.7 |
| Silicos-it log p | 3.35 |
| Consensus log p | 3.62 |
| Esol log s | -5.19 |
| Esol solubility (mg/ml) | 0.00283 |
| Esol solubility (mol/l) | 0.00000644 |
| Esol class | Moderately |
| Ali log s | -5.25 |
| Ali solubility (mg/ml) | 0.00245 |
| Ali solubility (mol/l) | 0.00000557 |
| Ali class | Moderately |
| Silicos-it logsw | -6.68 |
| Silicos-it solubility (mg/ml) | 0.000092 |
| Silicos-it solubility (mol/l) | 0.0000002 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.98 |
| 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 | 3.03 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.405 |
| Logd | 3.68 |
| Logp | 3.211 |
| F (20%) | 0.002 |
| F (30%) | 0.003 |
| Mdck | - |
| Ppb | 87.78% |
| Vdss | 1.789 |
| Fu | 6.90% |
| Cyp1a2-inh | 0.299 |
| Cyp1a2-sub | 0.911 |
| Cyp2c19-inh | 0.498 |
| Cyp2c19-sub | 0.101 |
| Cl | 6.055 |
| T12 | 0.206 |
| H-ht | 0.976 |
| Dili | 0.64 |
| Roa | 0.947 |
| Fdamdd | 0.977 |
| Skinsen | 0.092 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.961 |
| Bcf | 1.231 |
| Igc50 | 2.682 |
| Lc50 | 4.887 |
| Lc50dm | 6.162 |
| Nr-ar | 0.042 |
| Nr-ar-lbd | 0.009 |
| Nr-ahr | 0.441 |
| Nr-aromatase | 0.336 |
| Nr-er | 0.245 |
| Nr-er-lbd | 0.016 |
| Nr-ppar-gamma | 0.01 |
| Sr-are | 0.591 |
| Sr-atad5 | 0.012 |
| Sr-hse | 0.007 |
| Sr-mmp | 0.081 |
| Sr-p53 | 0.272 |
| Vol | 393.27 |
| Dense | 1.117 |
| Flex | 0.208 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.634 |
| Synth | 3.473 |
| Fsp3 | 0.35 |
| Mce-18 | 61.63 |
| Natural product-likeness | -1.256 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |