| General Information | |
|---|---|
| ZINC ID | ZINC000040430897 |
| Molecular Weight (Da) | 443 |
| SMILES | Cn1nnc([C@@H](NC(=O)n2c(=O)n(CCN3CCOCC3)c3ccccc32)C(C)(C)C)n1 |
| Molecular Formula | C21N8O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 118.491 |
| HBA | 6 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 32 |
| LogP | 3.67 |
| Activity (Ki) in nM | 5.012 |
| Polar Surface Area (PSA) | 112.1 |
| 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 | 0.57398897 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 14 |
| Fraction csp3 | 0.57 |
| Ilogp | 4.03 |
| Xlogp3 | 2.24 |
| Wlogp | 0.3 |
| Mlogp | 1.42 |
| Silicos-it log p | 0.1 |
| Consensus log p | 1.62 |
| Esol log s | -3.79 |
| Esol solubility (mg/ml) | 0.0717 |
| Esol solubility (mol/l) | 0.000162 |
| Esol class | Soluble |
| Ali log s | -4.23 |
| Ali solubility (mg/ml) | 0.0261 |
| Ali solubility (mol/l) | 0.0000589 |
| Ali class | Moderately |
| Silicos-it logsw | -3.48 |
| Silicos-it solubility (mg/ml) | 0.148 |
| Silicos-it solubility (mol/l) | 0.000333 |
| Silicos-it class | Soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.41 |
| Lipinski number of violations | 1 |
| 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 | 4.39 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.586 |
| Logd | 2.346 |
| Logp | 2.198 |
| F (20%) | 0.999 |
| F (30%) | 0.995 |
| Mdck | 2.53E-05 |
| Ppb | 0.765 |
| Vdss | 0.872 |
| Fu | 0.228 |
| Cyp1a2-inh | 0.019 |
| Cyp1a2-sub | 0.096 |
| Cyp2c19-inh | 0.241 |
| Cyp2c19-sub | 0.861 |
| Cl | 3.585 |
| T12 | 0.543 |
| H-ht | 0.151 |
| Dili | 0.951 |
| Roa | 0.045 |
| Fdamdd | 0.019 |
| Skinsen | 0.043 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.322 |
| Bcf | 0.592 |
| Igc50 | 1.918 |
| Lc50 | 3.314 |
| Lc50dm | 3.736 |
| Nr-ar | 0 |
| Nr-ar-lbd | 0.018 |
| Nr-ahr | 0.088 |
| Nr-aromatase | 0.007 |
| Nr-er | 0.161 |
| Nr-er-lbd | 0.012 |
| Nr-ppar-gamma | 0.005 |
| Sr-are | 0.43 |
| Sr-atad5 | 0.002 |
| Sr-hse | 0.004 |
| Sr-mmp | 0.103 |
| Sr-p53 | 0.008 |
| Vol | 433.436 |
| Dense | 1.02 |
| Flex | 0.348 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 2 |
| Qed | 0.627 |
| Synth | 3.428 |
| Fsp3 | 0.571 |
| Mce-18 | 81.061 |
| Natural product-likeness | -1.415 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |