| General Information | |
|---|---|
| ZINC ID | ZINC000029043246 |
| Molecular Weight (Da) | 292 |
| SMILES | CC(C)Cn1nnc(Cc2ccc(-c3ccccc3)cc2)n1 |
| Molecular Formula | C18N4 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 91.67 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 22 |
| LogP | 4.448 |
| Activity (Ki) in nM | 4677.351 |
| Polar Surface Area (PSA) | 43.6 |
| 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 | 0 |
| Glucocorticoid receptor binding | - |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 1.01911187 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.28 |
| Ilogp | 3.38 |
| Xlogp3 | 4.97 |
| Wlogp | 3.59 |
| Mlogp | 3.11 |
| Silicos-it log p | 3.71 |
| Consensus log p | 3.75 |
| Esol log s | -5.03 |
| Esol solubility (mg/ml) | 0.00276 |
| Esol solubility (mol/l) | 0.00000943 |
| Esol class | Moderately |
| Ali log s | -5.62 |
| Ali solubility (mg/ml) | 0.000695 |
| Ali solubility (mol/l) | 0.00000238 |
| Ali class | Moderately |
| Silicos-it logsw | -6.32 |
| Silicos-it solubility (mg/ml) | 0.000139 |
| Silicos-it solubility (mol/l) | 0.00000047 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.55 |
| 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 | 1 |
| Synthetic accessibility | 2.95 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.116 |
| Logd | 4.228 |
| Logp | 4.463 |
| F (20%) | 0.718 |
| F (30%) | 0.917 |
| Mdck | 4.00E-05 |
| Ppb | 0.97 |
| Vdss | 1.784 |
| Fu | 0.0176 |
| Cyp1a2-inh | 0.405 |
| Cyp1a2-sub | 0.116 |
| Cyp2c19-inh | 0.881 |
| Cyp2c19-sub | 0.316 |
| Cl | 11.056 |
| T12 | 0.136 |
| H-ht | 0.099 |
| Dili | 0.981 |
| Roa | 0.247 |
| Fdamdd | 0.045 |
| Skinsen | 0.162 |
| Ec | 0.003 |
| Ei | 0.243 |
| Respiratory | 0.732 |
| Bcf | 2.172 |
| Igc50 | 4.035 |
| Lc50 | 5.106 |
| Lc50dm | 4.417 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.012 |
| Nr-ahr | 0.013 |
| Nr-aromatase | 0.007 |
| Nr-er | 0.625 |
| Nr-er-lbd | 0.522 |
| Nr-ppar-gamma | 0.732 |
| Sr-are | 0.376 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.005 |
| Sr-mmp | 0.187 |
| Sr-p53 | 0.001 |
| Vol | 317.11 |
| Dense | 0.921 |
| Flex | 0.294 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 0.722 |
| Synth | 2.098 |
| Fsp3 | 0.278 |
| Mce-18 | 15 |
| Natural product-likeness | -1.197 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |