| General Information | |
|---|---|
| ZINC ID | ZINC000071329650 |
| Molecular Weight (Da) | 407 |
| SMILES | O=C(c1cccc(F)c1C(F)(F)F)c1nc(CN2CCOCC2)c2ccccn12 |
| Molecular Formula | C20F4N3O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 96.295 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 29 |
| LogP | 3.725 |
| Activity (Ki) in nM | 0.708 |
| Polar Surface Area (PSA) | 47.36 |
| 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 | 0.912 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.3 |
| Ilogp | 3.55 |
| Xlogp3 | 4.01 |
| Wlogp | 4.6 |
| Mlogp | 2.33 |
| Silicos-it log p | 4.07 |
| Consensus log p | 3.71 |
| Esol log s | -4.94 |
| Esol solubility (mg/ml) | 0.00463 |
| Esol solubility (mol/l) | 0.0000114 |
| Esol class | Moderately |
| Ali log s | -4.7 |
| Ali solubility (mg/ml) | 0.0082 |
| Ali solubility (mol/l) | 0.0000201 |
| Ali class | Moderately |
| Silicos-it logsw | -6.22 |
| Silicos-it solubility (mg/ml) | 0.000244 |
| Silicos-it solubility (mol/l) | 0.00000059 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.94 |
| 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 | 2.93 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.795 |
| Logd | 3.592 |
| Logp | 3.464 |
| F (20%) | 0.006 |
| F (30%) | 0.003 |
| Mdck | 2.75E-05 |
| Ppb | 0.9514 |
| Vdss | 2.001 |
| Fu | 0.0328 |
| Cyp1a2-inh | 0.854 |
| Cyp1a2-sub | 0.622 |
| Cyp2c19-inh | 0.907 |
| Cyp2c19-sub | 0.245 |
| Cl | 11.329 |
| T12 | 0.186 |
| H-ht | 0.883 |
| Dili | 0.446 |
| Roa | 0.271 |
| Fdamdd | 0.903 |
| Skinsen | 0.054 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.426 |
| Bcf | 1.854 |
| Igc50 | 2.715 |
| Lc50 | 4.669 |
| Lc50dm | 6.755 |
| Nr-ar | 0.011 |
| Nr-ar-lbd | 0.033 |
| Nr-ahr | 0.672 |
| Nr-aromatase | 0.788 |
| Nr-er | 0.471 |
| Nr-er-lbd | 0.032 |
| Nr-ppar-gamma | 0.031 |
| Sr-are | 0.743 |
| Sr-atad5 | 0.007 |
| Sr-hse | 0.004 |
| Sr-mmp | 0.12 |
| Sr-p53 | 0.293 |
| Vol | 374 |
| Dense | 1.089 |
| Flex | 0.217 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 4 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 3 |
| Toxicophores | 2 |
| Qed | 0.49 |
| Synth | 2.779 |
| Fsp3 | 0.3 |
| Mce-18 | 55.385 |
| Natural product-likeness | -1.554 |
| Alarm nmr | 0 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 3 |
| Gsk | Rejected |
| Goldentriangle | Accepted |