| General Information | |
|---|---|
| ZINC ID | ZINC000045302797 |
| Molecular Weight (Da) | 398 |
| SMILES | Cc1c(CN2CCOCC2)cc(NC(=O)[C@H]2CCCC[C@H]2C)cc1C(F)(F)F |
| Molecular Formula | C21F3N2O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 103.523 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 28 |
| LogP | 4.518 |
| Activity (Ki) in nM | 16.982 |
| Polar Surface Area (PSA) | 41.57 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 0.78840899 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.67 |
| Ilogp | 3.77 |
| Xlogp3 | 4.33 |
| Wlogp | 5.04 |
| Mlogp | 3.4 |
| Silicos-it log p | 4.7 |
| Consensus log p | 4.25 |
| Esol log s | -4.8 |
| Esol solubility (mg/ml) | 0.0063 |
| Esol solubility (mol/l) | 0.0000158 |
| Esol class | Moderately |
| Ali log s | -4.92 |
| Ali solubility (mg/ml) | 0.00482 |
| Ali solubility (mol/l) | 0.0000121 |
| Ali class | Moderately |
| Silicos-it logsw | -5.78 |
| Silicos-it solubility (mg/ml) | 0.000664 |
| Silicos-it solubility (mol/l) | 0.00000167 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.66 |
| 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 | 3.68 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.023 |
| Logd | 4.351 |
| Logp | 4.892 |
| F (20%) | 0.541 |
| F (30%) | 0.006 |
| Mdck | 1.45E-05 |
| Ppb | 0.9643 |
| Vdss | 1.325 |
| Fu | 0.0233 |
| Cyp1a2-inh | 0.176 |
| Cyp1a2-sub | 0.565 |
| Cyp2c19-inh | 0.721 |
| Cyp2c19-sub | 0.888 |
| Cl | 10.649 |
| T12 | 0.059 |
| H-ht | 0.592 |
| Dili | 0.722 |
| Roa | 0.181 |
| Fdamdd | 0.796 |
| Skinsen | 0.595 |
| Ec | 0.004 |
| Ei | 0.013 |
| Respiratory | 0.932 |
| Bcf | 1.418 |
| Igc50 | 3.676 |
| Lc50 | 5.243 |
| Lc50dm | 6.1 |
| Nr-ar | 0.214 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.85 |
| Nr-aromatase | 0.852 |
| Nr-er | 0.288 |
| Nr-er-lbd | 0.047 |
| Nr-ppar-gamma | 0.012 |
| Sr-are | 0.504 |
| Sr-atad5 | 0.006 |
| Sr-hse | 0.064 |
| Sr-mmp | 0.337 |
| Sr-p53 | 0.512 |
| Vol | 393.334 |
| Dense | 1.012 |
| Flex | 0.316 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | 2 |
| Toxicophores | 1 |
| Qed | 0.805 |
| Synth | 3.216 |
| Fsp3 | 0.667 |
| Mce-18 | 71.429 |
| Natural product-likeness | -1.297 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 2 |
| Gsk | Rejected |
| Goldentriangle | Accepted |