| General Information | |
|---|---|
| ZINC ID | ZINC000040877948 |
| Molecular Weight (Da) | 397 |
| SMILES | O=C(NCC1CCOCC1)c1cnc(Nc2cccc(F)c2)cc1C(F)(F)F |
| Molecular Formula | C19F4N3O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 95.661 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 28 |
| LogP | 3.546 |
| Activity (Ki) in nM | 1000 |
| Polar Surface Area (PSA) | 63.25 |
| 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 | 0.86312884 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.37 |
| Ilogp | 2.66 |
| Xlogp3 | 3.59 |
| Wlogp | 5.71 |
| Mlogp | 2.93 |
| Silicos-it log p | 4.17 |
| Consensus log p | 3.81 |
| Esol log s | -4.42 |
| Esol solubility (mg/ml) | 1.51E-02 |
| Esol solubility (mol/l) | 3.80E-05 |
| Esol class | Moderately |
| Ali log s | -4.6 |
| Ali solubility (mg/ml) | 9.87E-03 |
| Ali solubility (mol/l) | 2.48E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -6.99 |
| Silicos-it solubility (mg/ml) | 4.09E-05 |
| Silicos-it solubility (mol/l) | 1.03E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.18 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| 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 | 2.94 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.555 |
| Logd | 3.484 |
| Logp | 3.513 |
| F (20%) | 0.002 |
| F (30%) | 0.002 |
| Mdck | 2.16E-05 |
| Ppb | 0.9533 |
| Vdss | 0.888 |
| Fu | 0.0309 |
| Cyp1a2-inh | 0.705 |
| Cyp1a2-sub | 0.41 |
| Cyp2c19-inh | 0.949 |
| Cyp2c19-sub | 0.071 |
| Cl | 5.389 |
| T12 | 0.077 |
| H-ht | 0.946 |
| Dili | 0.189 |
| Roa | 0.444 |
| Fdamdd | 0.956 |
| Skinsen | 0.072 |
| Ec | 0.003 |
| Ei | 0.017 |
| Respiratory | 0.73 |
| Bcf | 1.663 |
| Igc50 | 3.859 |
| Lc50 | 4.975 |
| Lc50dm | 6.789 |
| Nr-ar | 0.006 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.91 |
| Nr-aromatase | 0.951 |
| Nr-er | 0.209 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.097 |
| Sr-are | 0.488 |
| Sr-atad5 | 0.005 |
| Sr-hse | 0.645 |
| Sr-mmp | 0.655 |
| Sr-p53 | 0.173 |
| Vol | 367.897 |
| Dense | 1.079 |
| Flex | 20 |
| Nstereo | 0.3 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 3 |
| Qed | 1 |
| Synth | 0.775 |
| Fsp3 | 2.977 |
| Mce-18 | 0.368 |
| Natural product-likeness | 45.308 |
| Alarm nmr | -1.327 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |