| General Information | |
|---|---|
| ZINC ID | ZINC000034338744 |
| Molecular Weight (Da) | 374 |
| SMILES | c1ccc(-c2noc(-c3cn(CCN4CCOCC4)c4ccccc34)n2)cc1 |
| Molecular Formula | C22N4O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 105.818 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 28 |
| LogP | 3.152 |
| Activity (Ki) in nM | 4073.803 |
| Polar Surface Area (PSA) | 56.32 |
| 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 | 0.99777245 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 20 |
| Fraction csp3 | 0.27 |
| Ilogp | 3.94 |
| Xlogp3 | 3.14 |
| Wlogp | 3.31 |
| Mlogp | 2.62 |
| Silicos-it log p | 3.47 |
| Consensus log p | 3.3 |
| Esol log s | -4.34 |
| Esol solubility (mg/ml) | 0.0172 |
| Esol solubility (mol/l) | 0.0000459 |
| Esol class | Moderately |
| Ali log s | -3.99 |
| Ali solubility (mg/ml) | 0.0381 |
| Ali solubility (mol/l) | 0.000102 |
| Ali class | Soluble |
| Silicos-it logsw | -6.9 |
| Silicos-it solubility (mg/ml) | 0.0000472 |
| Silicos-it solubility (mol/l) | 0.00000012 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.35 |
| 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 | 3.48 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.785 |
| Logd | 3.998 |
| Logp | 4.03 |
| F (20%) | 0.005 |
| F (30%) | 0.047 |
| Mdck | 1.82E-05 |
| Ppb | 0.9626 |
| Vdss | 2.826 |
| Fu | 0.0191 |
| Cyp1a2-inh | 0.898 |
| Cyp1a2-sub | 0.272 |
| Cyp2c19-inh | 0.775 |
| Cyp2c19-sub | 0.063 |
| Cl | 8.64 |
| T12 | 0.044 |
| H-ht | 0.796 |
| Dili | 0.98 |
| Roa | 0.347 |
| Fdamdd | 0.038 |
| Skinsen | 0.102 |
| Ec | 0.003 |
| Ei | 0.014 |
| Respiratory | 0.662 |
| Bcf | 0.972 |
| Igc50 | 3.227 |
| Lc50 | 3.655 |
| Lc50dm | 3.696 |
| Nr-ar | 0.629 |
| Nr-ar-lbd | 0.121 |
| Nr-ahr | 0.912 |
| Nr-aromatase | 0.025 |
| Nr-er | 0.917 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.006 |
| Sr-are | 0.905 |
| Sr-atad5 | 0.865 |
| Sr-hse | 0.004 |
| Sr-mmp | 0.19 |
| Sr-p53 | 0.311 |
| Vol | 384.125 |
| Dense | 0.974 |
| Flex | 0.185 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 2 |
| Qed | 0.533 |
| Synth | 2.23 |
| Fsp3 | 0.273 |
| Mce-18 | 52.571 |
| Natural product-likeness | -1.887 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |