| General Information | |
|---|---|
| ZINC ID | ZINC000045394200 |
| Molecular Weight (Da) | 377 |
| SMILES | FC(F)(F)c1cccc(-c2ccc(N3CCOCC3)nn2)c1C(F)(F)F |
| Molecular Formula | C16F6N3O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 84.293 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 26 |
| LogP | 4.435 |
| Activity (Ki) in nM | 158.489 |
| 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 | 0.9729675 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.38 |
| Ilogp | 2.82 |
| Xlogp3 | 3.36 |
| Wlogp | 5.94 |
| Mlogp | 3.53 |
| Silicos-it log p | 4.4 |
| Consensus log p | 4.01 |
| Esol log s | -4.37 |
| Esol solubility (mg/ml) | 1.60E-02 |
| Esol solubility (mol/l) | 4.23E-05 |
| Esol class | Moderately |
| Ali log s | -3.84 |
| Ali solubility (mg/ml) | 5.44E-02 |
| Ali solubility (mol/l) | 1.44E-04 |
| Ali class | Soluble |
| Silicos-it logsw | -6.07 |
| Silicos-it solubility (mg/ml) | 3.22E-04 |
| Silicos-it solubility (mol/l) | 8.53E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.22 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 1 |
| Synthetic accessibility | 3.05 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.585 |
| Logd | 3.715 |
| Logp | 4.053 |
| F (20%) | 0.004 |
| F (30%) | 0.003 |
| Mdck | 1.77E-05 |
| Ppb | 0.9494 |
| Vdss | 4.688 |
| Fu | 0.0348 |
| Cyp1a2-inh | 0.915 |
| Cyp1a2-sub | 0.557 |
| Cyp2c19-inh | 0.833 |
| Cyp2c19-sub | 0.163 |
| Cl | 6.071 |
| T12 | 0.057 |
| H-ht | 0.901 |
| Dili | 0.702 |
| Roa | 0.872 |
| Fdamdd | 0.656 |
| Skinsen | 0.045 |
| Ec | 0.004 |
| Ei | 0.024 |
| Respiratory | 0.966 |
| Bcf | 1.483 |
| Igc50 | 3.206 |
| Lc50 | 5.135 |
| Lc50dm | 6.621 |
| Nr-ar | 0.043 |
| Nr-ar-lbd | 0.031 |
| Nr-ahr | 0.102 |
| Nr-aromatase | 0.83 |
| Nr-er | 0.463 |
| Nr-er-lbd | 0.332 |
| Nr-ppar-gamma | 0.97 |
| Sr-are | 0.764 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.021 |
| Sr-mmp | 0.211 |
| Sr-p53 | 0.527 |
| Vol | 321.99 |
| Dense | 1.171 |
| Flex | 18 |
| Nstereo | 0.222 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 1 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 2 |
| Qed | 0 |
| Synth | 0.741 |
| Fsp3 | 2.57 |
| Mce-18 | 0.375 |
| Natural product-likeness | 49.636 |
| Alarm nmr | -1.671 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |