| General Information | |
|---|---|
| ZINC ID | ZINC000045256221 |
| Molecular Weight (Da) | 268 |
| SMILES | Nc1cccnc1-c1ccc(N2CCCCCC2)nc1 |
| Molecular Formula | C16N4 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 82.693 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 2 |
| Heavy Atoms | 20 |
| LogP | 2.806 |
| Activity (Ki) in nM | 1000 |
| Polar Surface Area (PSA) | 55.04 |
| 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 | 0.70137333 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.38 |
| Ilogp | 2.48 |
| Xlogp3 | 2.42 |
| Wlogp | 2.73 |
| Mlogp | 1.74 |
| Silicos-it log p | 2.49 |
| Consensus log p | 2.37 |
| Esol log s | -3.34 |
| Esol solubility (mg/ml) | 1.23E-01 |
| Esol solubility (mol/l) | 4.57E-04 |
| Esol class | Soluble |
| Ali log s | -3.22 |
| Ali solubility (mg/ml) | 1.62E-01 |
| Ali solubility (mol/l) | 6.05E-04 |
| Ali class | Soluble |
| Silicos-it logsw | -4.82 |
| Silicos-it solubility (mg/ml) | 4.11E-03 |
| Silicos-it solubility (mol/l) | 1.53E-05 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.22 |
| 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 | 0 |
| Synthetic accessibility | 2.76 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.907 |
| Logd | 2.677 |
| Logp | 3.205 |
| F (20%) | 0.598 |
| F (30%) | 0.83 |
| Mdck | 1.86E-05 |
| Ppb | 0.8181 |
| Vdss | 1.797 |
| Fu | 0.1718 |
| Cyp1a2-inh | 0.958 |
| Cyp1a2-sub | 0.428 |
| Cyp2c19-inh | 0.881 |
| Cyp2c19-sub | 0.11 |
| Cl | 5.237 |
| T12 | 0.144 |
| H-ht | 0.755 |
| Dili | 0.917 |
| Roa | 0.782 |
| Fdamdd | 0.369 |
| Skinsen | 0.886 |
| Ec | 0.004 |
| Ei | 0.558 |
| Respiratory | 0.98 |
| Bcf | 1.266 |
| Igc50 | 4.07 |
| Lc50 | 3.889 |
| Lc50dm | 5.433 |
| Nr-ar | 0.276 |
| Nr-ar-lbd | 0.014 |
| Nr-ahr | 0.849 |
| Nr-aromatase | 0.927 |
| Nr-er | 0.447 |
| Nr-er-lbd | 0.213 |
| Nr-ppar-gamma | 0.518 |
| Sr-are | 0.845 |
| Sr-atad5 | 0.935 |
| Sr-hse | 0.768 |
| Sr-mmp | 0.456 |
| Sr-p53 | 0.886 |
| Vol | 287.791 |
| Dense | 0.932 |
| Flex | 19 |
| Nstereo | 0.105 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 5 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 2 |
| Toxicophores | 0 |
| Qed | 0 |
| Synth | 0.909 |
| Fsp3 | 2.118 |
| Mce-18 | 0.375 |
| Natural product-likeness | 35.636 |
| Alarm nmr | -1.449 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 2 |
| Gsk | Rejected |
| Goldentriangle | Accepted |