| General Information | |
|---|---|
| ZINC ID | ZINC000045254107 |
| Molecular Weight (Da) | 424 |
| SMILES | CC(C(=O)Nc1ccc2c(c1)[C@@H](N1CCOCC1)CCC2)(C(F)(F)F)C(F)(F)F |
| Molecular Formula | C19F6N2O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 94.506 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 29 |
| LogP | 4.186 |
| Activity (Ki) in nM | 1288.25 |
| 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 | - |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 0.82581389 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.63 |
| Ilogp | 3.31 |
| Xlogp3 | 3.9 |
| Wlogp | 6.09 |
| Mlogp | 3.02 |
| Silicos-it log p | 4.37 |
| Consensus log p | 4.14 |
| Esol log s | -4.69 |
| Esol solubility (mg/ml) | 0.00876 |
| Esol solubility (mol/l) | 0.0000206 |
| Esol class | Moderately |
| Ali log s | -4.47 |
| Ali solubility (mg/ml) | 0.0143 |
| Ali solubility (mol/l) | 0.0000338 |
| Ali class | Moderately |
| Silicos-it logsw | -5.57 |
| Silicos-it solubility (mg/ml) | 0.00114 |
| Silicos-it solubility (mol/l) | 0.00000269 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.12 |
| 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 | 2 |
| Synthetic accessibility | 3.16 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.946 |
| Logd | 3.616 |
| Logp | 4.136 |
| F (20%) | 0.185 |
| F (30%) | 0.008 |
| Mdck | - |
| Ppb | 95.07% |
| Vdss | 1.497 |
| Fu | 3.46% |
| Cyp1a2-inh | 0.088 |
| Cyp1a2-sub | 0.364 |
| Cyp2c19-inh | 0.603 |
| Cyp2c19-sub | 0.923 |
| Cl | 5.407 |
| T12 | 0.303 |
| H-ht | 0.821 |
| Dili | 0.416 |
| Roa | 0.7 |
| Fdamdd | 0.939 |
| Skinsen | 0.635 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.962 |
| Bcf | 1.715 |
| Igc50 | 3.109 |
| Lc50 | 4.865 |
| Lc50dm | 6.095 |
| Nr-ar | 0.014 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.861 |
| Nr-aromatase | 0.78 |
| Nr-er | 0.416 |
| Nr-er-lbd | 0.034 |
| Nr-ppar-gamma | 0.007 |
| Sr-are | 0.378 |
| Sr-atad5 | 0.008 |
| Sr-hse | 0.011 |
| Sr-mmp | 0.321 |
| Sr-p53 | 0.537 |
| Vol | 376.944 |
| Dense | 1.125 |
| Flex | 0.333 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 1 |
| Nonbiodegradable | 3 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.729 |
| Synth | 3.236 |
| Fsp3 | 0.632 |
| Mce-18 | 84.387 |
| Natural product-likeness | -0.808 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |