| General Information | |
|---|---|
| ZINC ID | ZINC000045340339 |
| Molecular Weight (Da) | 292 |
| SMILES | C[C@H]1CC[C@@H](C)N1c1ccc(-c2c[nH]c3ccccc23)nn1 |
| Molecular Formula | C18N4 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 90.026 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 2 |
| Heavy Atoms | 22 |
| LogP | 3.857 |
| Activity (Ki) in nM | 251.189 |
| Polar Surface Area (PSA) | 44.81 |
| 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 | 0.75556409 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.33 |
| Ilogp | 2.82 |
| Xlogp3 | 3.44 |
| Wlogp | 3.62 |
| Mlogp | 2.87 |
| Silicos-it log p | 3.45 |
| Consensus log p | 3.24 |
| Esol log s | -4.19 |
| Esol solubility (mg/ml) | 1.88E-02 |
| Esol solubility (mol/l) | 6.42E-05 |
| Esol class | Moderately |
| Ali log s | -4.06 |
| Ali solubility (mg/ml) | 2.54E-02 |
| Ali solubility (mol/l) | 8.67E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -5.81 |
| Silicos-it solubility (mg/ml) | 4.56E-04 |
| Silicos-it solubility (mol/l) | 1.56E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.64 |
| 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 | 3.39 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.826 |
| Logd | 3.705 |
| Logp | 4.5 |
| F (20%) | 0.001 |
| F (30%) | 0.007 |
| Mdck | 1.43E-05 |
| Ppb | 0.9415 |
| Vdss | 2.4 |
| Fu | 0.0554 |
| Cyp1a2-inh | 0.951 |
| Cyp1a2-sub | 0.583 |
| Cyp2c19-inh | 0.918 |
| Cyp2c19-sub | 0.515 |
| Cl | 4.671 |
| T12 | 0.127 |
| H-ht | 0.985 |
| Dili | 0.948 |
| Roa | 0.163 |
| Fdamdd | 0.932 |
| Skinsen | 0.763 |
| Ec | 0.004 |
| Ei | 0.087 |
| Respiratory | 0.947 |
| Bcf | 2.38 |
| Igc50 | 4.352 |
| Lc50 | 4.835 |
| Lc50dm | 5.555 |
| Nr-ar | 0.004 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.836 |
| Nr-aromatase | 0.943 |
| Nr-er | 0.337 |
| Nr-er-lbd | 0.408 |
| Nr-ppar-gamma | 0.003 |
| Sr-are | 0.686 |
| Sr-atad5 | 0.006 |
| Sr-hse | 0.018 |
| Sr-mmp | 0.588 |
| Sr-p53 | 0.092 |
| Vol | 311.19 |
| Dense | 0.939 |
| Flex | 21 |
| Nstereo | 0.095 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 2 |
| Synth | 0.776 |
| Fsp3 | 3.167 |
| Mce-18 | 0.333 |
| Natural product-likeness | 66.667 |
| Alarm nmr | -0.915 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |