| General Information | |
|---|---|
| ZINC ID | ZINC000095593534 |
| Molecular Weight (Da) | 471 |
| SMILES | O=C(NCC1CCOCC1)c1ncccc1NC(=O)c1ccc(Cn2ccnn2)c2ccccc12 |
| Molecular Formula | C26N6O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 132.129 |
| HBA | 6 |
| HBD | 2 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 35 |
| LogP | 2.012 |
| Activity (Ki) in nM | 5.0119 |
| Polar Surface Area (PSA) | 111.03 |
| 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 | 0.946 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 21 |
| Fraction csp3 | 0.27 |
| Ilogp | 2.37 |
| Xlogp3 | 3.06 |
| Wlogp | 3.09 |
| Mlogp | 1.73 |
| Silicos-it log p | 2.92 |
| Consensus log p | 2.63 |
| Esol log s | -4.54 |
| Esol solubility (mg/ml) | 0.0137 |
| Esol solubility (mol/l) | 0.0000292 |
| Esol class | Moderately |
| Ali log s | -5.06 |
| Ali solubility (mg/ml) | 0.00412 |
| Ali solubility (mol/l) | 0.00000875 |
| Ali class | Moderately |
| Silicos-it logsw | -7.94 |
| Silicos-it solubility (mg/ml) | 0.00000544 |
| Silicos-it solubility (mol/l) | 1.16E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| 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 | 3.4 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.98 |
| Logd | 2.779 |
| Logp | 2.752 |
| F (20%) | 0.4 |
| F (30%) | 0.883 |
| Mdck | - |
| Ppb | 95.09% |
| Vdss | 1.594 |
| Fu | 2.63% |
| Cyp1a2-inh | 0.468 |
| Cyp1a2-sub | 0.057 |
| Cyp2c19-inh | 0.641 |
| Cyp2c19-sub | 0.104 |
| Cl | 5.375 |
| T12 | 0.075 |
| H-ht | 0.956 |
| Dili | 0.98 |
| Roa | 0.862 |
| Fdamdd | 0.54 |
| Skinsen | 0.14 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.24 |
| Bcf | 1.093 |
| Igc50 | 3.397 |
| Lc50 | 4.489 |
| Lc50dm | 4.653 |
| Nr-ar | 0.007 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.77 |
| Nr-aromatase | 0.92 |
| Nr-er | 0.23 |
| Nr-er-lbd | 0.01 |
| Nr-ppar-gamma | 0.3 |
| Sr-are | 0.726 |
| Sr-atad5 | 0.014 |
| Sr-hse | 0.013 |
| Sr-mmp | 0.645 |
| Sr-p53 | 0.024 |
| Vol | 476.184 |
| Dense | 0.987 |
| Flex | 0.3 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 2 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.429 |
| Synth | 2.666 |
| Fsp3 | 0.269 |
| Mce-18 | 57.576 |
| Natural product-likeness | -1.407 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |