| General Information | |
|---|---|
| ZINC ID | ZINC000040836235 |
| Molecular Weight (Da) | 476 |
| SMILES | CCN(CC)C(=O)c1ccc2c(c1)nc(Cc1ccc(OCC(F)(F)F)cc1)n2CCC(C)C |
| Molecular Formula | C26F3N3O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 126.365 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 11 |
| Heavy Atoms | 34 |
| LogP | 6.149 |
| Activity (Ki) in nM | 57.544 |
| 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 | 0.70952427 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.46 |
| Ilogp | 4.43 |
| Xlogp3 | 6.29 |
| Wlogp | 7.36 |
| Mlogp | 4.14 |
| Silicos-it log p | 6.17 |
| Consensus log p | 5.68 |
| Esol log s | -6.29 |
| Esol solubility (mg/ml) | 2.46E-04 |
| Esol solubility (mol/l) | 5.18E-07 |
| Esol class | Poorly sol |
| Ali log s | -7.07 |
| Ali solubility (mg/ml) | 4.02E-05 |
| Ali solubility (mol/l) | 8.45E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.39 |
| Silicos-it solubility (mg/ml) | 1.94E-06 |
| Silicos-it solubility (mol/l) | 4.08E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.73 |
| 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 | 3.23 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.192 |
| Logd | 4.349 |
| Logp | 5.253 |
| F (20%) | 0.005 |
| F (30%) | 0.036 |
| Mdck | 1.20E-05 |
| Ppb | 0.9687 |
| Vdss | 1.522 |
| Fu | 0.0142 |
| Cyp1a2-inh | 0.15 |
| Cyp1a2-sub | 0.802 |
| Cyp2c19-inh | 0.91 |
| Cyp2c19-sub | 0.163 |
| Cl | 6.072 |
| T12 | 0.272 |
| H-ht | 0.878 |
| Dili | 0.919 |
| Roa | 0.307 |
| Fdamdd | 0.904 |
| Skinsen | 0.064 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.85 |
| Bcf | 1.965 |
| Igc50 | 4.826 |
| Lc50 | 6.328 |
| Lc50dm | 6.569 |
| Nr-ar | 0.018 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.665 |
| Nr-aromatase | 0.896 |
| Nr-er | 0.249 |
| Nr-er-lbd | 0.145 |
| Nr-ppar-gamma | 0.047 |
| Sr-are | 0.334 |
| Sr-atad5 | 0.008 |
| Sr-hse | 0.662 |
| Sr-mmp | 0.531 |
| Sr-p53 | 0.583 |
| Vol | 480.264 |
| Dense | 0.99 |
| Flex | 17 |
| Nstereo | 0.706 |
| 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 | 0.356 |
| Fsp3 | 2.474 |
| Mce-18 | 0.462 |
| Natural product-likeness | 22 |
| Alarm nmr | -1.768 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |