| General Information | |
|---|---|
| ZINC ID | ZINC000045353949 |
| Molecular Weight (Da) | 325 |
| SMILES | FC(F)(F)Oc1ccccc1-c1ccc(N2CCOCC2)nn1 |
| Molecular Formula | C15F3N3O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 79.919 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 23 |
| LogP | 4.671 |
| Activity (Ki) in nM | 1258.925 |
| Polar Surface Area (PSA) | 47.48 |
| 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 | 1.01692736 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.33 |
| Ilogp | 2.85 |
| Xlogp3 | 2.77 |
| Wlogp | 3.76 |
| Mlogp | 1.84 |
| Silicos-it log p | 2.89 |
| Consensus log p | 2.82 |
| Esol log s | -3.72 |
| Esol solubility (mg/ml) | 6.14E-02 |
| Esol solubility (mol/l) | 1.89E-04 |
| Esol class | Soluble |
| Ali log s | -3.42 |
| Ali solubility (mg/ml) | 1.23E-01 |
| Ali solubility (mol/l) | 3.78E-04 |
| Ali class | Soluble |
| Silicos-it logsw | -4.96 |
| Silicos-it solubility (mg/ml) | 3.58E-03 |
| Silicos-it solubility (mol/l) | 1.10E-05 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.32 |
| 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 | 0 |
| Synthetic accessibility | 2.82 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.37 |
| Logd | 3.45 |
| Logp | 3.549 |
| F (20%) | 0.003 |
| F (30%) | 0.004 |
| Mdck | 2.85E-05 |
| Ppb | 0.9408 |
| Vdss | 3.285 |
| Fu | 0.057 |
| Cyp1a2-inh | 0.926 |
| Cyp1a2-sub | 0.406 |
| Cyp2c19-inh | 0.786 |
| Cyp2c19-sub | 0.106 |
| Cl | 6.334 |
| T12 | 0.24 |
| H-ht | 0.976 |
| Dili | 0.893 |
| Roa | 0.916 |
| Fdamdd | 0.127 |
| Skinsen | 0.047 |
| Ec | 0.003 |
| Ei | 0.021 |
| Respiratory | 0.947 |
| Bcf | 1.748 |
| Igc50 | 3.146 |
| Lc50 | 4.275 |
| Lc50dm | 5.786 |
| Nr-ar | 0.021 |
| Nr-ar-lbd | 0.026 |
| Nr-ahr | 0.231 |
| Nr-aromatase | 0.744 |
| Nr-er | 0.395 |
| Nr-er-lbd | 0.534 |
| Nr-ppar-gamma | 0.024 |
| Sr-are | 0.612 |
| Sr-atad5 | 0.061 |
| Sr-hse | 0.014 |
| Sr-mmp | 0.102 |
| Sr-p53 | 0.439 |
| Vol | 295.282 |
| Dense | 1.101 |
| Flex | 18 |
| Nstereo | 0.222 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 2 |
| Qed | 0 |
| Synth | 0.868 |
| Fsp3 | 2.225 |
| Mce-18 | 0.333 |
| Natural product-likeness | 40.8 |
| Alarm nmr | -2.009 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |