| General Information | |
|---|---|
| ZINC ID | ZINC000040845092 |
| Molecular Weight (Da) | 462 |
| SMILES | CCN(CC)C(=O)c1ccc2c(c1)nc(Cc1ccc(OC(F)(F)F)cc1)n2CCC(C)C |
| Molecular Formula | C25F3N3O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 122.026 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 10 |
| Heavy Atoms | 33 |
| LogP | 7.278 |
| Activity (Ki) in nM | 10.965 |
| Polar Surface Area (PSA) | 47.36 |
| 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 | 0.82820487 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.44 |
| Ilogp | 4.51 |
| Xlogp3 | 6.39 |
| Wlogp | 7.31 |
| Mlogp | 3.94 |
| Silicos-it log p | 5.75 |
| Consensus log p | 5.58 |
| Esol log s | -6.34 |
| Esol solubility (mg/ml) | 2.12E-04 |
| Esol solubility (mol/l) | 4.60E-07 |
| Esol class | Poorly sol |
| Ali log s | -7.18 |
| Ali solubility (mg/ml) | 3.07E-05 |
| Ali solubility (mol/l) | 6.66E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8 |
| Silicos-it solubility (mg/ml) | 4.63E-06 |
| Silicos-it solubility (mol/l) | 1.00E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.58 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| Veber number of violations | 1 |
| 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 | 3 |
| Synthetic accessibility | 3.17 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.725 |
| Logd | 4.572 |
| Logp | 5.723 |
| F (20%) | 0.005 |
| F (30%) | 0.106 |
| Mdck | 1.50E-05 |
| Ppb | 0.9791 |
| Vdss | 2.108 |
| Fu | 0.0086 |
| Cyp1a2-inh | 0.245 |
| Cyp1a2-sub | 0.788 |
| Cyp2c19-inh | 0.932 |
| Cyp2c19-sub | 0.111 |
| Cl | 6.168 |
| T12 | 0.297 |
| H-ht | 0.975 |
| Dili | 0.949 |
| Roa | 0.295 |
| Fdamdd | 0.852 |
| Skinsen | 0.038 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.875 |
| Bcf | 2.039 |
| Igc50 | 4.581 |
| Lc50 | 5.793 |
| Lc50dm | 6.382 |
| Nr-ar | 0.002 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.586 |
| Nr-aromatase | 0.912 |
| Nr-er | 0.191 |
| Nr-er-lbd | 0.358 |
| Nr-ppar-gamma | 0.019 |
| Sr-are | 0.289 |
| Sr-atad5 | 0.007 |
| Sr-hse | 0.256 |
| Sr-mmp | 0.388 |
| Sr-p53 | 0.568 |
| Vol | 462.968 |
| Dense | 0.996 |
| Flex | 17 |
| Nstereo | 0.647 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 3 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 2 |
| Qed | 2 |
| Synth | 0.39 |
| Fsp3 | 2.43 |
| Mce-18 | 0.44 |
| Natural product-likeness | 22 |
| Alarm nmr | -1.647 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |