| General Information | |
|---|---|
| ZINC ID | ZINC000066259912 |
| Molecular Weight (Da) | 429 |
| SMILES | CC(=O)n1cc(-c2cccc(C(F)(F)F)c2)nc1-c1cccc(CN2CCOCC2)c1 |
| Molecular Formula | C23F3N3O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 110.613 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 31 |
| LogP | 4.1 |
| Activity (Ki) in nM | 8.913 |
| 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 | 0.98770201 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.3 |
| Ilogp | 3.75 |
| Xlogp3 | 3.56 |
| Wlogp | 5.35 |
| Mlogp | 3.36 |
| Silicos-it log p | 4.75 |
| Consensus log p | 4.15 |
| Esol log s | -4.76 |
| Esol solubility (mg/ml) | 7.55E-03 |
| Esol solubility (mol/l) | 1.76E-05 |
| Esol class | Moderately |
| Ali log s | -4.24 |
| Ali solubility (mg/ml) | 2.47E-02 |
| Ali solubility (mol/l) | 5.75E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -7.15 |
| Silicos-it solubility (mg/ml) | 3.03E-05 |
| Silicos-it solubility (mol/l) | 7.05E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.39 |
| 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 | 3.41 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.972 |
| Logd | 3.73 |
| Logp | 4.347 |
| F (20%) | 0.006 |
| F (30%) | 0.006 |
| Mdck | 1.42E-05 |
| Ppb | 0.9518 |
| Vdss | 2.064 |
| Fu | 0.0429 |
| Cyp1a2-inh | 0.614 |
| Cyp1a2-sub | 0.212 |
| Cyp2c19-inh | 0.826 |
| Cyp2c19-sub | 0.079 |
| Cl | 8.016 |
| T12 | 0.078 |
| H-ht | 0.639 |
| Dili | 0.741 |
| Roa | 0.132 |
| Fdamdd | 0.913 |
| Skinsen | 0.043 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.723 |
| Bcf | 1.807 |
| Igc50 | 3.447 |
| Lc50 | 4.99 |
| Lc50dm | 5.615 |
| Nr-ar | 0.02 |
| Nr-ar-lbd | 0.03 |
| Nr-ahr | 0.151 |
| Nr-aromatase | 0.843 |
| Nr-er | 0.566 |
| Nr-er-lbd | 0.053 |
| Nr-ppar-gamma | 0.006 |
| Sr-are | 0.838 |
| Sr-atad5 | 0.042 |
| Sr-hse | 0.022 |
| Sr-mmp | 0.161 |
| Sr-p53 | 0.518 |
| Vol | 417.184 |
| Dense | 1.029 |
| Flex | 24 |
| Nstereo | 0.25 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 2 |
| Qed | 2 |
| Synth | 0.602 |
| Fsp3 | 2.512 |
| Mce-18 | 0.304 |
| Natural product-likeness | 54.4 |
| Alarm nmr | -1.6 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |