| General Information | |
|---|---|
| ZINC ID | ZINC000035328384 |
| Molecular Weight (Da) | 397 |
| SMILES | FC(F)(F)c1ccccc1-c1ccc(CN2CCO[C@@H](c3ccccc3)C2)cc1 |
| Molecular Formula | C24F3N1O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 109.068 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 29 |
| LogP | 5.664 |
| Activity (Ki) in nM | 39.811 |
| Polar Surface Area (PSA) | 12.47 |
| 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 | 1.19007718 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.25 |
| Ilogp | 3.94 |
| Xlogp3 | 5.42 |
| Wlogp | 6.24 |
| Mlogp | 4.68 |
| Silicos-it log p | 5.98 |
| Consensus log p | 5.25 |
| Esol log s | -5.85 |
| Esol solubility (mg/ml) | 5.64E-04 |
| Esol solubility (mol/l) | 1.42E-06 |
| Esol class | Moderately |
| Ali log s | -5.44 |
| Ali solubility (mg/ml) | 1.45E-03 |
| Ali solubility (mol/l) | 3.65E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -8.6 |
| Silicos-it solubility (mg/ml) | 9.96E-07 |
| Silicos-it solubility (mol/l) | 2.51E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.88 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.25 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.958 |
| Logd | 4.393 |
| Logp | 5.325 |
| F (20%) | 0.92 |
| F (30%) | 0.832 |
| Mdck | 1.59E-05 |
| Ppb | 0.98 |
| Vdss | 1.375 |
| Fu | 0.0122 |
| Cyp1a2-inh | 0.529 |
| Cyp1a2-sub | 0.875 |
| Cyp2c19-inh | 0.735 |
| Cyp2c19-sub | 0.082 |
| Cl | 10.964 |
| T12 | 0.01 |
| H-ht | 0.843 |
| Dili | 0.67 |
| Roa | 0.239 |
| Fdamdd | 0.924 |
| Skinsen | 0.057 |
| Ec | 0.004 |
| Ei | 0.023 |
| Respiratory | 0.968 |
| Bcf | 2.215 |
| Igc50 | 4.944 |
| Lc50 | 6.625 |
| Lc50dm | 7.016 |
| Nr-ar | 0.023 |
| Nr-ar-lbd | 0.274 |
| Nr-ahr | 0.102 |
| Nr-aromatase | 0.741 |
| Nr-er | 0.641 |
| Nr-er-lbd | 0.049 |
| Nr-ppar-gamma | 0.061 |
| Sr-are | 0.555 |
| Sr-atad5 | 0.017 |
| Sr-hse | 0.022 |
| Sr-mmp | 0.454 |
| Sr-p53 | 0.567 |
| Vol | 403.696 |
| Dense | 0.984 |
| Flex | 24 |
| Nstereo | 0.208 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 2 |
| Qed | 0 |
| Synth | 0.54 |
| Fsp3 | 2.512 |
| Mce-18 | 0.25 |
| Natural product-likeness | 71.867 |
| Alarm nmr | -1.071 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |