| General Information | |
|---|---|
| ZINC ID | ZINC000299832471 |
| Molecular Weight (Da) | 372 |
| SMILES | CCN1CCN(C(=O)c2cn(CC3CCCCC3)c3cccc(F)c23)CC1 |
| Molecular Formula | C22F1N3O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 105.056 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 27 |
| LogP | 4.216 |
| Activity (Ki) in nM | 251.189 |
| Polar Surface Area (PSA) | 28.48 |
| 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 | 0.90387511 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.59 |
| Ilogp | 3.87 |
| Xlogp3 | 4.04 |
| Wlogp | 3.8 |
| Mlogp | 3.5 |
| Silicos-it log p | 3.72 |
| Consensus log p | 3.79 |
| Esol log s | -4.61 |
| Esol solubility (mg/ml) | 0.00922 |
| Esol solubility (mol/l) | 0.0000248 |
| Esol class | Moderately |
| Ali log s | -4.34 |
| Ali solubility (mg/ml) | 0.0169 |
| Ali solubility (mol/l) | 0.0000455 |
| Ali class | Moderately |
| Silicos-it logsw | -5.05 |
| Silicos-it solubility (mg/ml) | 0.00334 |
| Silicos-it solubility (mol/l) | 0.00000899 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.7 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| 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 | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.02 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.309 |
| Logd | 3.951 |
| Logp | 4.723 |
| F (20%) | 0.208 |
| F (30%) | 0.005 |
| Mdck | - |
| Ppb | 85.57% |
| Vdss | 2.043 |
| Fu | 7.63% |
| Cyp1a2-inh | 0.387 |
| Cyp1a2-sub | 0.95 |
| Cyp2c19-inh | 0.666 |
| Cyp2c19-sub | 0.788 |
| Cl | 4.527 |
| T12 | 0.022 |
| H-ht | 0.85 |
| Dili | 0.541 |
| Roa | 0.724 |
| Fdamdd | 0.452 |
| Skinsen | 0.379 |
| Ec | 0.003 |
| Ei | 0.015 |
| Respiratory | 0.965 |
| Bcf | 1.293 |
| Igc50 | 3.867 |
| Lc50 | 4.23 |
| Lc50dm | 5.566 |
| Nr-ar | 0.451 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.085 |
| Nr-aromatase | 0.023 |
| Nr-er | 0.143 |
| Nr-er-lbd | 0.007 |
| Nr-ppar-gamma | 0.019 |
| Sr-are | 0.384 |
| Sr-atad5 | 0.018 |
| Sr-hse | 0.378 |
| Sr-mmp | 0.025 |
| Sr-p53 | 0.008 |
| Vol | 389.508 |
| Dense | 0.953 |
| Flex | 0.217 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.808 |
| Synth | 2.343 |
| Fsp3 | 0.591 |
| Mce-18 | 54 |
| Natural product-likeness | -1.533 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |