| General Information | |
|---|---|
| ZINC ID | ZINC000072123565 |
| Molecular Weight (Da) | 439 |
| SMILES | CC(C)CN1C(=O)CN(Cc2ccc(-c3cccc(CN4CCC[C@@H](F)C4)n3)cc2)C1=O |
| Molecular Formula | C25F1N4O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 122.183 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 32 |
| LogP | 4.527 |
| Activity (Ki) in nM | 0.398 |
| Polar Surface Area (PSA) | 56.75 |
| 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 | 0.86877483 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.48 |
| Ilogp | 4.1 |
| Xlogp3 | 3.51 |
| Wlogp | 3.08 |
| Mlogp | 2.33 |
| Silicos-it log p | 3.92 |
| Consensus log p | 3.39 |
| Esol log s | -4.59 |
| Esol solubility (mg/ml) | 1.14E-02 |
| Esol solubility (mol/l) | 2.60E-05 |
| Esol class | Moderately |
| Ali log s | -4.39 |
| Ali solubility (mg/ml) | 1.81E-02 |
| Ali solubility (mol/l) | 4.12E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -6.52 |
| Silicos-it solubility (mg/ml) | 1.33E-04 |
| Silicos-it solubility (mol/l) | 3.03E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.48 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 1 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.84 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.466 |
| Logd | 3.766 |
| Logp | 4.094 |
| F (20%) | 0.011 |
| F (30%) | 0.004 |
| Mdck | 1.33E-05 |
| Ppb | 0.9351 |
| Vdss | 1.471 |
| Fu | 0.0661 |
| Cyp1a2-inh | 0.249 |
| Cyp1a2-sub | 0.395 |
| Cyp2c19-inh | 0.791 |
| Cyp2c19-sub | 0.065 |
| Cl | 6.587 |
| T12 | 0.656 |
| H-ht | 0.925 |
| Dili | 0.853 |
| Roa | 0.059 |
| Fdamdd | 0.931 |
| Skinsen | 0.159 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.607 |
| Bcf | 1.365 |
| Igc50 | 4.664 |
| Lc50 | 5.753 |
| Lc50dm | 5.694 |
| Nr-ar | 0.006 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.074 |
| Nr-aromatase | 0.015 |
| Nr-er | 0.037 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.006 |
| Sr-are | 0.567 |
| Sr-atad5 | 0.01 |
| Sr-hse | 0.019 |
| Sr-mmp | 0.223 |
| Sr-p53 | 0.007 |
| Vol | 453.274 |
| Dense | 0.967 |
| Flex | 24 |
| Nstereo | 0.292 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 1 |
| Synth | 0.604 |
| Fsp3 | 3.173 |
| Mce-18 | 0.44 |
| Natural product-likeness | 75.389 |
| Alarm nmr | -1.277 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |