| General Information | |
|---|---|
| ZINC ID | ZINC000029043244 |
| Molecular Weight (Da) | 292 |
| SMILES | CC(C)Cn1nnnc1Cc1ccc(-c2ccccc2)cc1 |
| 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 | 7762.471 |
| 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 | |
| Glucocorticoid receptor binding | - |
| Thyroid receptor binding | + |
| Androgen receptor binding | - |
| Plasma protein binding | 1.15754687 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.28 |
| Ilogp | 3.05 |
| Xlogp3 | 4.41 |
| Wlogp | 3.59 |
| Mlogp | 3.92 |
| Silicos-it log p | 3.71 |
| Consensus log p | 3.74 |
| Esol log s | -4.67 |
| Esol solubility (mg/ml) | 6.21E-03 |
| Esol solubility (mol/l) | 2.12E-05 |
| Esol class | Moderately |
| Ali log s | -5.04 |
| Ali solubility (mg/ml) | 2.65E-03 |
| Ali solubility (mol/l) | 9.06E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -6.32 |
| Silicos-it solubility (mg/ml) | 1.39E-04 |
| Silicos-it solubility (mol/l) | 4.74E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.95 |
| 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 | 2.56 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.766 |
| Logd | 3.742 |
| Logp | 4.154 |
| F (20%) | 0.76 |
| F (30%) | 0.957 |
| Mdck | 3.66E-05 |
| Ppb | 0.9648 |
| Vdss | 1.622 |
| Fu | 0.0275 |
| Cyp1a2-inh | 0.507 |
| Cyp1a2-sub | 0.109 |
| Cyp2c19-inh | 0.907 |
| Cyp2c19-sub | 0.459 |
| Cl | 9.72 |
| T12 | 0.53 |
| H-ht | 0.102 |
| Dili | 0.965 |
| Roa | 0.227 |
| Fdamdd | 0.052 |
| Skinsen | 0.275 |
| Ec | 0.003 |
| Ei | 0.283 |
| Respiratory | 0.811 |
| Bcf | 2.165 |
| Igc50 | 4.29 |
| Lc50 | 4.912 |
| Lc50dm | 4.708 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.015 |
| Nr-ahr | 0.008 |
| Nr-aromatase | 0.007 |
| Nr-er | 0.54 |
| Nr-er-lbd | 0.672 |
| Nr-ppar-gamma | 0.816 |
| Sr-are | 0.173 |
| Sr-atad5 | 0.002 |
| Sr-hse | 0.013 |
| Sr-mmp | 0.257 |
| Sr-p53 | 0.001 |
| Vol | 317.11 |
| Dense | 0.921 |
| Flex | 17 |
| Nstereo | 0.294 |
| 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 |
| Synth | 0.722 |
| Fsp3 | 2.029 |
| Mce-18 | 0.278 |
| Natural product-likeness | 15 |
| Alarm nmr | -1.56 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |