| General Information | |
|---|---|
| ZINC ID | ZINC000072123566 |
| Molecular Weight (Da) | 457 |
| SMILES | CC(C)CN1C(=O)CN(Cc2ccc(-c3ccc(F)c(CN4CCC[C@H](F)C4)n3)cc2)C1=O |
| Molecular Formula | C25F2N4O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 122.399 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 33 |
| LogP | 4.732 |
| 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 | 0.97843951 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.48 |
| Ilogp | 4.37 |
| Xlogp3 | 3.61 |
| Wlogp | 3.64 |
| Mlogp | 2.7 |
| Silicos-it log p | 4.35 |
| Consensus log p | 3.73 |
| Esol log s | -4.75 |
| Esol solubility (mg/ml) | 8.08E-03 |
| Esol solubility (mol/l) | 1.77E-05 |
| Esol class | Moderately |
| Ali log s | -4.49 |
| Ali solubility (mg/ml) | 1.48E-02 |
| Ali solubility (mol/l) | 3.24E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -6.78 |
| Silicos-it solubility (mg/ml) | 7.56E-05 |
| Silicos-it solubility (mol/l) | 1.66E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.52 |
| 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 | 4.02 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.7 |
| Logd | 4.152 |
| Logp | 4.476 |
| F (20%) | 0.013 |
| F (30%) | 0.169 |
| Mdck | 2.14E-05 |
| Ppb | 0.8706 |
| Vdss | 1.355 |
| Fu | 0.1156 |
| Cyp1a2-inh | 0.201 |
| Cyp1a2-sub | 0.715 |
| Cyp2c19-inh | 0.839 |
| Cyp2c19-sub | 0.062 |
| Cl | 8.341 |
| T12 | 0.548 |
| H-ht | 0.976 |
| Dili | 0.662 |
| Roa | 0.172 |
| Fdamdd | 0.957 |
| Skinsen | 0.144 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.532 |
| Bcf | 1.652 |
| Igc50 | 4.466 |
| Lc50 | 5.655 |
| Lc50dm | 6.767 |
| Nr-ar | 0.004 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.116 |
| Nr-aromatase | 0.029 |
| Nr-er | 0.051 |
| Nr-er-lbd | 0.014 |
| Nr-ppar-gamma | 0.005 |
| Sr-are | 0.612 |
| Sr-atad5 | 0.013 |
| Sr-hse | 0.073 |
| Sr-mmp | 0.207 |
| Sr-p53 | 0.011 |
| Vol | 459.341 |
| Dense | 0.993 |
| Flex | 24 |
| Nstereo | 0.292 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 3 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 2 |
| Qed | 1 |
| Synth | 0.579 |
| Fsp3 | 3.317 |
| Mce-18 | 0.44 |
| Natural product-likeness | 78.667 |
| Alarm nmr | -1.25 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |