| General Information | |
|---|---|
| ZINC ID | ZINC000103263947 |
| Molecular Weight (Da) | 431 |
| SMILES | O=[N+]([O-])c1ccc2c(c1)c(OCc1ccc3ccccc3c1)nn2CCN1CCCCC1 |
| Molecular Formula | C25N4O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 126.521 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 32 |
| LogP | 5.314 |
| Activity (Ki) in nM | 501.187 |
| Polar Surface Area (PSA) | 73.43 |
| 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 | 0.97383147 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 19 |
| Fraction csp3 | 0.32 |
| Ilogp | 3.73 |
| Xlogp3 | 5.26 |
| Wlogp | 4.63 |
| Mlogp | 4.34 |
| Silicos-it log p | 2.49 |
| Consensus log p | 4.09 |
| Esol log s | -5.8 |
| Esol solubility (mg/ml) | 0.000682 |
| Esol solubility (mol/l) | 0.00000158 |
| Esol class | Moderately |
| Ali log s | -6.61 |
| Ali solubility (mg/ml) | 0.000106 |
| Ali solubility (mol/l) | 0.00000024 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.23 |
| Silicos-it solubility (mg/ml) | 0.0000253 |
| Silicos-it solubility (mol/l) | 5.87E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.19 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| 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 | 3.4 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.356 |
| Logd | 4.781 |
| Logp | 5.387 |
| F (20%) | 0.004 |
| F (30%) | 0.002 |
| Mdck | 1.97E-05 |
| Ppb | 0.9698 |
| Vdss | 2.801 |
| Fu | 0.0245 |
| Cyp1a2-inh | 0.416 |
| Cyp1a2-sub | 0.834 |
| Cyp2c19-inh | 0.597 |
| Cyp2c19-sub | 0.264 |
| Cl | 10.371 |
| T12 | 0.021 |
| H-ht | 0.19 |
| Dili | 0.947 |
| Roa | 0.411 |
| Fdamdd | 0.456 |
| Skinsen | 0.818 |
| Ec | 0.003 |
| Ei | 0.013 |
| Respiratory | 0.825 |
| Bcf | 1.56 |
| Igc50 | 4.984 |
| Lc50 | 6.638 |
| Lc50dm | 5.421 |
| Nr-ar | 0.653 |
| Nr-ar-lbd | 0.136 |
| Nr-ahr | 0.61 |
| Nr-aromatase | 0.851 |
| Nr-er | 0.295 |
| Nr-er-lbd | 0.397 |
| Nr-ppar-gamma | 0.012 |
| Sr-are | 0.756 |
| Sr-atad5 | 0.129 |
| Sr-hse | 0.115 |
| Sr-mmp | 0.521 |
| Sr-p53 | 0.785 |
| Vol | 442.167 |
| Dense | 0.973 |
| Flex | 0.25 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 9 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 3 |
| Qed | 0.299 |
| Synth | 2.415 |
| Fsp3 | 0.32 |
| Mce-18 | 57.576 |
| Natural product-likeness | -1.382 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |