| General Information | |
|---|---|
| ZINC ID | ZINC000045353946 |
| Molecular Weight (Da) | 309 |
| SMILES | FC(F)(F)c1ccccc1-c1ccc(N2CCOCC2)nn1 |
| Molecular Formula | C15F3N3O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 78.319 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 22 |
| LogP | 3.493 |
| Activity (Ki) in nM | 1258.925 |
| Polar Surface Area (PSA) | 38.25 |
| 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 | 1.01422119 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.33 |
| Ilogp | 2.64 |
| Xlogp3 | 2.47 |
| Wlogp | 3.77 |
| Mlogp | 2.67 |
| Silicos-it log p | 3.36 |
| Consensus log p | 2.98 |
| Esol log s | -3.52 |
| Esol solubility (mg/ml) | 9.36E-02 |
| Esol solubility (mol/l) | 3.02E-04 |
| Esol class | Soluble |
| Ali log s | -2.92 |
| Ali solubility (mg/ml) | 3.74E-01 |
| Ali solubility (mol/l) | 1.21E-03 |
| Ali class | Soluble |
| Silicos-it logsw | -5.23 |
| Silicos-it solubility (mg/ml) | 1.84E-03 |
| Silicos-it solubility (mol/l) | 5.94E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.43 |
| 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 | 2.8 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.977 |
| Logd | 3.182 |
| Logp | 3.122 |
| F (20%) | 0.002 |
| F (30%) | 0.005 |
| Mdck | 2.26E-05 |
| Ppb | 0.8679 |
| Vdss | 3.922 |
| Fu | 0.0774 |
| Cyp1a2-inh | 0.96 |
| Cyp1a2-sub | 0.203 |
| Cyp2c19-inh | 0.853 |
| Cyp2c19-sub | 0.171 |
| Cl | 6.265 |
| T12 | 0.072 |
| H-ht | 0.714 |
| Dili | 0.537 |
| Roa | 0.884 |
| Fdamdd | 0.434 |
| Skinsen | 0.071 |
| Ec | 0.005 |
| Ei | 0.101 |
| Respiratory | 0.963 |
| Bcf | 1.702 |
| Igc50 | 3.28 |
| Lc50 | 4.146 |
| Lc50dm | 5.979 |
| Nr-ar | 0.064 |
| Nr-ar-lbd | 0.017 |
| Nr-ahr | 0.088 |
| Nr-aromatase | 0.581 |
| Nr-er | 0.51 |
| Nr-er-lbd | 0.286 |
| Nr-ppar-gamma | 0.327 |
| Sr-are | 0.721 |
| Sr-atad5 | 0.009 |
| Sr-hse | 0.015 |
| Sr-mmp | 0.089 |
| Sr-p53 | 0.302 |
| Vol | 286.491 |
| Dense | 1.079 |
| Flex | 18 |
| Nstereo | 0.167 |
| 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 | 0.855 |
| Fsp3 | 2.169 |
| Mce-18 | 0.333 |
| Natural product-likeness | 40.8 |
| Alarm nmr | -2.054 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |