| General Information | |
|---|---|
| ZINC ID | ZINC000066259741 |
| Molecular Weight (Da) | 429 |
| SMILES | CC(C)n1cc(-c2cccc(C(F)(F)F)c2)nc1-c1cccc(CN2CCOCC2)c1 |
| Molecular Formula | C24F3N3O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 115.11 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 31 |
| LogP | 5.043 |
| Activity (Ki) in nM | 218.776 |
| Polar Surface Area (PSA) | 30.29 |
| 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 | 0.97519254 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.38 |
| Ilogp | 4.2 |
| Xlogp3 | 4.39 |
| Wlogp | 6.27 |
| Mlogp | 3.66 |
| Silicos-it log p | 5.43 |
| Consensus log p | 4.79 |
| Esol log s | -5.28 |
| Esol solubility (mg/ml) | 2.26E-03 |
| Esol solubility (mol/l) | 5.27E-06 |
| Esol class | Moderately |
| Ali log s | -4.74 |
| Ali solubility (mg/ml) | 7.77E-03 |
| Ali solubility (mol/l) | 1.81E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -7.64 |
| Silicos-it solubility (mg/ml) | 9.86E-06 |
| Silicos-it solubility (mol/l) | 2.30E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.8 |
| 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 | 3.49 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.951 |
| Logd | 4.38 |
| Logp | 4.81 |
| F (20%) | 0.011 |
| F (30%) | 0.016 |
| Mdck | 1.25E-05 |
| Ppb | 0.9605 |
| Vdss | 1.884 |
| Fu | 0.0322 |
| Cyp1a2-inh | 0.375 |
| Cyp1a2-sub | 0.248 |
| Cyp2c19-inh | 0.798 |
| Cyp2c19-sub | 0.099 |
| Cl | 10.514 |
| T12 | 0.047 |
| H-ht | 0.713 |
| Dili | 0.071 |
| Roa | 0.181 |
| Fdamdd | 0.859 |
| Skinsen | 0.031 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.864 |
| Bcf | 2.106 |
| Igc50 | 4.54 |
| Lc50 | 5.609 |
| Lc50dm | 6.625 |
| Nr-ar | 0.003 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.05 |
| Nr-aromatase | 0.913 |
| Nr-er | 0.635 |
| Nr-er-lbd | 0.235 |
| Nr-ppar-gamma | 0.002 |
| Sr-are | 0.793 |
| Sr-atad5 | 0.009 |
| Sr-hse | 0.027 |
| Sr-mmp | 0.227 |
| Sr-p53 | 0.286 |
| Vol | 428.326 |
| Dense | 1.002 |
| Flex | 23 |
| Nstereo | 0.261 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 2 |
| Qed | 1 |
| Synth | 0.525 |
| Fsp3 | 2.47 |
| Mce-18 | 0.375 |
| Natural product-likeness | 53.818 |
| Alarm nmr | -1.648 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |