| General Information | |
|---|---|
| ZINC ID | ZINC000103263598 |
| Molecular Weight (Da) | 426 |
| SMILES | O=C(NC1CCCCCC1)c1cc(Br)cn(CCN2CCOCC2)c1=O |
| Molecular Formula | C19Br1N3O3 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 104.592 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 26 |
| LogP | 2.968 |
| Activity (Ki) in nM | 64.565 |
| Polar Surface Area (PSA) | 63.57 |
| 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 | 0.78814268 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.68 |
| Ilogp | 3.87 |
| Xlogp3 | 2.3 |
| Wlogp | 2.01 |
| Mlogp | 2.04 |
| Silicos-it log p | 2.85 |
| Consensus log p | 2.62 |
| Esol log s | -3.71 |
| Esol solubility (mg/ml) | 0.0837 |
| Esol solubility (mol/l) | 0.000196 |
| Esol class | Soluble |
| Ali log s | -3.27 |
| Ali solubility (mg/ml) | 0.227 |
| Ali solubility (mol/l) | 0.000533 |
| Ali class | Soluble |
| Silicos-it logsw | -4.57 |
| Silicos-it solubility (mg/ml) | 0.0115 |
| Silicos-it solubility (mol/l) | 0.000027 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.27 |
| 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 | 0 |
| Leadlikeness number of violations | 1 |
| Synthetic accessibility | 3.14 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.538 |
| Logd | 2.885 |
| Logp | 2.843 |
| F (20%) | 0.011 |
| F (30%) | 0.049 |
| Mdck | 3.68E-05 |
| Ppb | 0.8616 |
| Vdss | 0.932 |
| Fu | 0.1744 |
| Cyp1a2-inh | 0.096 |
| Cyp1a2-sub | 0.334 |
| Cyp2c19-inh | 0.666 |
| Cyp2c19-sub | 0.775 |
| Cl | 3.666 |
| T12 | 0.078 |
| H-ht | 0.192 |
| Dili | 0.184 |
| Roa | 0.728 |
| Fdamdd | 0.026 |
| Skinsen | 0.289 |
| Ec | 0.003 |
| Ei | 0.013 |
| Respiratory | 0.059 |
| Bcf | 0.401 |
| Igc50 | 3.073 |
| Lc50 | 3.582 |
| Lc50dm | 3.919 |
| Nr-ar | 0.293 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.026 |
| Nr-aromatase | 0.018 |
| Nr-er | 0.23 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.011 |
| Sr-are | 0.297 |
| Sr-atad5 | 0.014 |
| Sr-hse | 0.073 |
| Sr-mmp | 0.033 |
| Sr-p53 | 0.012 |
| Vol | 379.61 |
| Dense | 1.12 |
| Flex | 0.286 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 0.735 |
| Synth | 2.339 |
| Fsp3 | 0.684 |
| Mce-18 | 43 |
| Natural product-likeness | -1.588 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |