| General Information | |
|---|---|
| ZINC ID | ZINC000013235407 |
| Molecular Weight (Da) | 419 |
| SMILES | C[C@H]1CN(c2ncnc(NC(c3ccccc3)c3ccccc3)c2[N+](=O)[O-])C[C@@H](C)O1 |
| Molecular Formula | C23N5O3 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 122.135 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 31 |
| LogP | 4.639 |
| Activity (Ki) in nM | 1174.9 |
| Polar Surface Area (PSA) | 93.42 |
| 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 | 0.77507615 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.3 |
| Ilogp | 3.65 |
| Xlogp3 | 5.04 |
| Wlogp | 3.3 |
| Mlogp | 2.16 |
| Silicos-it log p | 1.15 |
| Consensus log p | 3.06 |
| Esol log s | -5.65 |
| Esol solubility (mg/ml) | 0.00094 |
| Esol solubility (mol/l) | 0.00000224 |
| Esol class | Moderately |
| Ali log s | -6.8 |
| Ali solubility (mg/ml) | 0.0000666 |
| Ali solubility (mol/l) | 0.00000015 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.57 |
| Silicos-it solubility (mg/ml) | 0.000113 |
| Silicos-it solubility (mol/l) | 0.00000026 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.28 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 2 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 4.09 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.895 |
| Logd | 3.851 |
| Logp | 4.52 |
| F (20%) | 0.002 |
| F (30%) | 0.011 |
| Mdck | - |
| Ppb | 91.53% |
| Vdss | 1.418 |
| Fu | 5.57% |
| Cyp1a2-inh | 0.306 |
| Cyp1a2-sub | 0.185 |
| Cyp2c19-inh | 0.925 |
| Cyp2c19-sub | 0.293 |
| Cl | 5.181 |
| T12 | 0.067 |
| H-ht | 0.903 |
| Dili | 0.978 |
| Roa | 0.187 |
| Fdamdd | 0.97 |
| Skinsen | 0.821 |
| Ec | 0.006 |
| Ei | 0.074 |
| Respiratory | 0.941 |
| Bcf | 1.526 |
| Igc50 | 4.249 |
| Lc50 | 5.895 |
| Lc50dm | 5.616 |
| Nr-ar | 0.007 |
| Nr-ar-lbd | 0.047 |
| Nr-ahr | 0.861 |
| Nr-aromatase | 0.957 |
| Nr-er | 0.648 |
| Nr-er-lbd | 0.198 |
| Nr-ppar-gamma | 0.963 |
| Sr-are | 0.545 |
| Sr-atad5 | 0.019 |
| Sr-hse | 0.233 |
| Sr-mmp | 0.88 |
| Sr-p53 | 0.719 |
| Vol | 427.128 |
| Dense | 0.981 |
| Flex | 0.192 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 6 |
| Surechembl | 0 |
| Nonbiodegradable | 3 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.503 |
| Synth | 3.768 |
| Fsp3 | 0.304 |
| Mce-18 | 71.867 |
| Natural product-likeness | -0.588 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |