| General Information | |
|---|---|
| ZINC ID | ZINC000072316606 |
| Molecular Weight (Da) | 416 |
| SMILES | O=[N+]([O-])c1ccc2c(c1)c(OCc1cccc3ccccc13)nn2CCN1CCCC1 |
| Molecular Formula | C24N4O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 121.92 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 31 |
| LogP | 4.858 |
| Activity (Ki) in nM | 602.56 |
| 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 | - |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 0.92047995 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 19 |
| Fraction csp3 | 0.29 |
| Ilogp | 3.56 |
| Xlogp3 | 4.91 |
| Wlogp | 4.24 |
| Mlogp | 4.13 |
| Silicos-it log p | 2.26 |
| Consensus log p | 3.82 |
| Esol log s | -5.51 |
| Esol solubility (mg/ml) | 0.0013 |
| Esol solubility (mol/l) | 0.00000311 |
| Esol class | Moderately |
| Ali log s | -6.24 |
| Ali solubility (mg/ml) | 0.000237 |
| Ali solubility (mol/l) | 0.00000056 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.96 |
| Silicos-it solubility (mg/ml) | 0.0000451 |
| Silicos-it solubility (mol/l) | 0.0000001 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.35 |
| 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 | 2 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.29 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.799 |
| Logd | 4.598 |
| Logp | 4.926 |
| F (20%) | 0.003 |
| F (30%) | 0.002 |
| Mdck | - |
| Ppb | 96.80% |
| Vdss | 2.699 |
| Fu | 2.06% |
| Cyp1a2-inh | 0.54 |
| Cyp1a2-sub | 0.88 |
| Cyp2c19-inh | 0.637 |
| Cyp2c19-sub | 0.452 |
| Cl | 10.724 |
| T12 | 0.022 |
| H-ht | 0.193 |
| Dili | 0.946 |
| Roa | 0.531 |
| Fdamdd | 0.346 |
| Skinsen | 0.727 |
| Ec | 0.003 |
| Ei | 0.014 |
| Respiratory | 0.803 |
| Bcf | 1.334 |
| Igc50 | 4.731 |
| Lc50 | 6.579 |
| Lc50dm | 5.165 |
| Nr-ar | 0.545 |
| Nr-ar-lbd | 0.232 |
| Nr-ahr | 0.684 |
| Nr-aromatase | 0.82 |
| Nr-er | 0.231 |
| Nr-er-lbd | 0.603 |
| Nr-ppar-gamma | 0.011 |
| Sr-are | 0.731 |
| Sr-atad5 | 0.261 |
| Sr-hse | 0.13 |
| Sr-mmp | 0.533 |
| Sr-p53 | 0.798 |
| Vol | 424.871 |
| Dense | 0.98 |
| Flex | 0.259 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 9 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 3 |
| Qed | 0.32 |
| Synth | 2.403 |
| Fsp3 | 0.292 |
| Mce-18 | 56.452 |
| Natural product-likeness | -1.542 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |