| General Information | |
|---|---|
| ZINC ID | ZINC000299838926 |
| Molecular Weight (Da) | 351 |
| SMILES | CC(C)(C)Cn1nc(C(=O)NC(C)(C)c2ccccc2)c2c1[C@@H]1C[C@@H]1C2 |
| Molecular Formula | C22N3O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 105.314 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 26 |
| LogP | 4.228 |
| Activity (Ki) in nM | 7.4131 |
| Polar Surface Area (PSA) | 46.92 |
| 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 | 0.948 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.55 |
| Ilogp | 3.17 |
| Xlogp3 | 4.1 |
| Wlogp | 4.15 |
| Mlogp | 3.62 |
| Silicos-it log p | 4.04 |
| Consensus log p | 3.82 |
| Esol log s | -4.52 |
| Esol solubility (mg/ml) | 0.0106 |
| Esol solubility (mol/l) | 0.0000302 |
| Esol class | Moderately |
| Ali log s | -4.79 |
| Ali solubility (mg/ml) | 0.00569 |
| Ali solubility (mol/l) | 0.0000162 |
| Ali class | Moderately |
| Silicos-it logsw | -5.97 |
| Silicos-it solubility (mg/ml) | 0.00038 |
| Silicos-it solubility (mol/l) | 0.00000108 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.53 |
| 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 | 2 |
| Synthetic accessibility | 4.11 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.448 |
| Logd | 4.466 |
| Logp | 5.144 |
| F (20%) | 0.006 |
| F (30%) | 0.061 |
| Mdck | - |
| Ppb | 98.09% |
| Vdss | 2.389 |
| Fu | 1.97% |
| Cyp1a2-inh | 0.08 |
| Cyp1a2-sub | 0.233 |
| Cyp2c19-inh | 0.847 |
| Cyp2c19-sub | 0.901 |
| Cl | 5.843 |
| T12 | 0.096 |
| H-ht | 0.441 |
| Dili | 0.674 |
| Roa | 0.126 |
| Fdamdd | 0.894 |
| Skinsen | 0.13 |
| Ec | 0.003 |
| Ei | 0.017 |
| Respiratory | 0.873 |
| Bcf | 1.075 |
| Igc50 | 3.882 |
| Lc50 | 5.453 |
| Lc50dm | 4.029 |
| Nr-ar | 0.005 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.149 |
| Nr-aromatase | 0.057 |
| Nr-er | 0.172 |
| Nr-er-lbd | 0.009 |
| Nr-ppar-gamma | 0.02 |
| Sr-are | 0.442 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.061 |
| Sr-mmp | 0.648 |
| Sr-p53 | 0.046 |
| Vol | 380.804 |
| Dense | 0.922 |
| Flex | 0.333 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.895 |
| Synth | 3.569 |
| Fsp3 | 0.545 |
| Mce-18 | 84.118 |
| Natural product-likeness | -0.888 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |