| General Information | |
|---|---|
| ZINC ID | ZINC000029124478 |
| Molecular Weight (Da) | 425 |
| SMILES | Cn1c(C(C)(C)C)c/c(=NC(=O)c2cccc(C(F)(F)F)c2F)n1CC1CCCC1 |
| Molecular Formula | C22F4N3O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 110.835 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 30 |
| LogP | 6.33 |
| Activity (Ki) in nM | 0.794 |
| Polar Surface Area (PSA) | 39.29 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 0.8323149 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.55 |
| Ilogp | 4.28 |
| Xlogp3 | 6.27 |
| Wlogp | 6.79 |
| Mlogp | 4.91 |
| Silicos-it log p | 5.78 |
| Consensus log p | 5.61 |
| Esol log s | -6.3 |
| Esol solubility (mg/ml) | 0.000212 |
| Esol solubility (mol/l) | 0.00000049 |
| Esol class | Poorly sol |
| Ali log s | -6.88 |
| Ali solubility (mg/ml) | 0.0000557 |
| Ali solubility (mol/l) | 0.00000013 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.33 |
| Silicos-it solubility (mg/ml) | 0.0002 |
| Silicos-it solubility (mol/l) | 0.00000047 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.44 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.8 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.162 |
| Logd | 4.174 |
| Logp | 5.527 |
| F (20%) | 0.663 |
| F (30%) | 0.387 |
| Mdck | 1.38E-05 |
| Ppb | 0.9747 |
| Vdss | 4.361 |
| Fu | 0.0128 |
| Cyp1a2-inh | 0.239 |
| Cyp1a2-sub | 0.893 |
| Cyp2c19-inh | 0.853 |
| Cyp2c19-sub | 0.726 |
| Cl | 8.236 |
| T12 | 0.029 |
| H-ht | 0.782 |
| Dili | 0.61 |
| Roa | 0.691 |
| Fdamdd | 0.842 |
| Skinsen | 0.04 |
| Ec | 0.004 |
| Ei | 0.022 |
| Respiratory | 0.874 |
| Bcf | 1.364 |
| Igc50 | 4.752 |
| Lc50 | 6.102 |
| Lc50dm | 6.659 |
| Nr-ar | 0.007 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.043 |
| Nr-aromatase | 0.415 |
| Nr-er | 0.272 |
| Nr-er-lbd | 0.029 |
| Nr-ppar-gamma | 0.223 |
| Sr-are | 0.734 |
| Sr-atad5 | 0.001 |
| Sr-hse | 0.071 |
| Sr-mmp | 0.807 |
| Sr-p53 | 0.153 |
| Vol | 413.631 |
| Dense | 1.028 |
| Flex | 0.333 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 4 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 3 |
| Toxicophores | 0 |
| Qed | 0.622 |
| Synth | 3.049 |
| Fsp3 | 0.545 |
| Mce-18 | 55.059 |
| Natural product-likeness | -1.181 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 3 |
| Gsk | Rejected |
| Goldentriangle | Accepted |