| General Information | |
|---|---|
| ZINC ID | ZINC000029043238 |
| Molecular Weight (Da) | 275 |
| SMILES | N#CCn1nnc(Cc2ccc(-c3ccccc3)cc2)n1 |
| Molecular Formula | C16N5 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 84.347 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 21 |
| LogP | 2.986 |
| Activity (Ki) in nM | 6165.95 |
| Polar Surface Area (PSA) | 67.39 |
| 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 | 1.15326833 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.12 |
| Ilogp | 2.26 |
| Xlogp3 | 3.59 |
| Wlogp | 2.45 |
| Mlogp | 1.73 |
| Silicos-it log p | 2.64 |
| Consensus log p | 2.53 |
| Esol log s | -4.14 |
| Esol solubility (mg/ml) | 1.98E-02 |
| Esol solubility (mol/l) | 7.18E-05 |
| Esol class | Moderately |
| Ali log s | -4.69 |
| Ali solubility (mg/ml) | 5.60E-03 |
| Ali solubility (mol/l) | 2.03E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -5.59 |
| Silicos-it solubility (mg/ml) | 7.01E-04 |
| Silicos-it solubility (mol/l) | 2.55E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.43 |
| 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 | 2.85 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.232 |
| Logd | 2.625 |
| Logp | 2.83 |
| F (20%) | 0.967 |
| F (30%) | 0.936 |
| Mdck | 4.30E-05 |
| Ppb | 0.8748 |
| Vdss | 1.722 |
| Fu | 0.0944 |
| Cyp1a2-inh | 0.878 |
| Cyp1a2-sub | 0.085 |
| Cyp2c19-inh | 0.922 |
| Cyp2c19-sub | 0.064 |
| Cl | 10.741 |
| T12 | 0.406 |
| H-ht | 0.12 |
| Dili | 0.987 |
| Roa | 0.856 |
| Fdamdd | 0.206 |
| Skinsen | 0.309 |
| Ec | 0.004 |
| Ei | 0.31 |
| Respiratory | 0.976 |
| Bcf | 1.218 |
| Igc50 | 3.16 |
| Lc50 | 5.301 |
| Lc50dm | 4.164 |
| Nr-ar | 0.002 |
| Nr-ar-lbd | 0.05 |
| Nr-ahr | 0.04 |
| Nr-aromatase | 0.011 |
| Nr-er | 0.346 |
| Nr-er-lbd | 0.029 |
| Nr-ppar-gamma | 0.893 |
| Sr-are | 0.298 |
| Sr-atad5 | 0.005 |
| Sr-hse | 0.008 |
| Sr-mmp | 0.055 |
| Sr-p53 | 0.003 |
| Vol | 288.242 |
| Dense | 0.954 |
| Flex | 18 |
| Nstereo | 0.222 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.733 |
| Fsp3 | 2.25 |
| Mce-18 | 0.125 |
| Natural product-likeness | 14 |
| Alarm nmr | -1.424 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Accepted |