| General Information | |
|---|---|
| ZINC ID | ZINC000103263950 |
| Molecular Weight (Da) | 432 |
| SMILES | O=[N+]([O-])c1ccc2c(c1)c(OCc1ccc3ccccc3c1)nn2CCN1CCOCC1 |
| Molecular Formula | C24N4O4 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 123.454 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 32 |
| LogP | 4.084 |
| Activity (Ki) in nM | 1380.38 |
| Polar Surface Area (PSA) | 82.66 |
| 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 | 0.97170901 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 19 |
| Fraction csp3 | 0.29 |
| Ilogp | 3.48 |
| Xlogp3 | 4.05 |
| Wlogp | 3.48 |
| Mlogp | 3.35 |
| Silicos-it log p | 1.85 |
| Consensus log p | 3.24 |
| Esol log s | -5.05 |
| Esol solubility (mg/ml) | 0.00385 |
| Esol solubility (mol/l) | 0.00000891 |
| Esol class | Moderately |
| Ali log s | -5.55 |
| Ali solubility (mg/ml) | 0.00123 |
| Ali solubility (mol/l) | 0.00000284 |
| Ali class | Moderately |
| Silicos-it logsw | -6.69 |
| Silicos-it solubility (mg/ml) | 0.0000881 |
| Silicos-it solubility (mol/l) | 0.0000002 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.06 |
| 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 | 2 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.42 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.762 |
| Logd | 4.321 |
| Logp | 4.426 |
| F (20%) | 0.004 |
| F (30%) | 0.004 |
| Mdck | - |
| Ppb | 96.83% |
| Vdss | 1.992 |
| Fu | 2.84% |
| Cyp1a2-inh | 0.34 |
| Cyp1a2-sub | 0.351 |
| Cyp2c19-inh | 0.753 |
| Cyp2c19-sub | 0.174 |
| Cl | 11.164 |
| T12 | 0.035 |
| H-ht | 0.392 |
| Dili | 0.939 |
| Roa | 0.578 |
| Fdamdd | 0.191 |
| Skinsen | 0.633 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.732 |
| Bcf | 1.218 |
| Igc50 | 4.411 |
| Lc50 | 6.118 |
| Lc50dm | 4.718 |
| Nr-ar | 0.439 |
| Nr-ar-lbd | 0.162 |
| Nr-ahr | 0.696 |
| Nr-aromatase | 0.708 |
| Nr-er | 0.346 |
| Nr-er-lbd | 0.561 |
| Nr-ppar-gamma | 0.009 |
| Sr-are | 0.757 |
| Sr-atad5 | 0.17 |
| Sr-hse | 0.054 |
| Sr-mmp | 0.462 |
| Sr-p53 | 0.751 |
| Vol | 433.661 |
| Dense | 0.997 |
| Flex | 0.25 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 9 |
| Surechembl | 0 |
| Nonbiodegradable | 3 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 3 |
| Qed | 0.324 |
| Synth | 2.463 |
| Fsp3 | 0.292 |
| Mce-18 | 56.452 |
| Natural product-likeness | -1.528 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |