| General Information | |
|---|---|
| ZINC ID | ZINC000071330276 |
| Molecular Weight (Da) | 407 |
| SMILES | O=C(c1cn(CC(F)(F)F)cn1)N1CC[C@@](O)(c2ccccc2)[C@@H]2CCCC[C@@H]21 |
| Molecular Formula | C21F3N3O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 100.811 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 29 |
| LogP | 2.898 |
| Activity (Ki) in nM | 25.704 |
| Polar Surface Area (PSA) | 58.36 |
| 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 | 0.69264924 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.52 |
| Ilogp | 2.64 |
| Xlogp3 | 3.36 |
| Wlogp | 4.51 |
| Mlogp | 2.5 |
| Silicos-it log p | 2.92 |
| Consensus log p | 3.18 |
| Esol log s | -4.43 |
| Esol solubility (mg/ml) | 1.50E-02 |
| Esol solubility (mol/l) | 3.69E-05 |
| Esol class | Moderately |
| Ali log s | -4.26 |
| Ali solubility (mg/ml) | 2.22E-02 |
| Ali solubility (mol/l) | 5.45E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -4.87 |
| Silicos-it solubility (mg/ml) | 5.52E-03 |
| Silicos-it solubility (mol/l) | 1.36E-05 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.4 |
| 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 | 1 |
| Synthetic accessibility | 3.8 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.445 |
| Logd | 3.481 |
| Logp | 3.515 |
| F (20%) | 0.058 |
| F (30%) | 0.698 |
| Mdck | 1.87E-05 |
| Ppb | 0.7876 |
| Vdss | 1.835 |
| Fu | 0.2085 |
| Cyp1a2-inh | 0.075 |
| Cyp1a2-sub | 0.313 |
| Cyp2c19-inh | 0.832 |
| Cyp2c19-sub | 0.272 |
| Cl | 4.64 |
| T12 | 0.06 |
| H-ht | 0.847 |
| Dili | 0.811 |
| Roa | 0.723 |
| Fdamdd | 0.806 |
| Skinsen | 0.886 |
| Ec | 0.003 |
| Ei | 0.026 |
| Respiratory | 0.878 |
| Bcf | 0.751 |
| Igc50 | 2.775 |
| Lc50 | 3.351 |
| Lc50dm | 3.669 |
| Nr-ar | 0.045 |
| Nr-ar-lbd | 0.017 |
| Nr-ahr | 0.162 |
| Nr-aromatase | 0.95 |
| Nr-er | 0.119 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.012 |
| Sr-are | 0.214 |
| Sr-atad5 | 0.022 |
| Sr-hse | 0.539 |
| Sr-mmp | 0.426 |
| Sr-p53 | 0.038 |
| Vol | 390.501 |
| Dense | 1.043 |
| Flex | 23 |
| Nstereo | 0.217 |
| Nongenotoxic carcinogenicity | 3 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 1 |
| Synth | 0.843 |
| Fsp3 | 3.744 |
| Mce-18 | 0.524 |
| Natural product-likeness | 89.062 |
| Alarm nmr | -0.449 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |