| General Information | |
|---|---|
| ZINC ID | ZINC000071316253 |
| Molecular Weight (Da) | 451 |
| SMILES | N#CC1(NC(=O)c2cc(-c3ccccc3)n(-c3ccccc3Br)n2)CCOCC1 |
| Molecular Formula | C22Br1N4O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 115.946 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 29 |
| LogP | 3.559 |
| Activity (Ki) in nM | 295.121 |
| Polar Surface Area (PSA) | 79.94 |
| 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 | 1.15083193 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.23 |
| Ilogp | 2.79 |
| Xlogp3 | 3.84 |
| Wlogp | 4.1 |
| Mlogp | 2.53 |
| Silicos-it log p | 3.8 |
| Consensus log p | 3.41 |
| Esol log s | -5.16 |
| Esol solubility (mg/ml) | 0.00311 |
| Esol solubility (mol/l) | 0.0000069 |
| Esol class | Moderately |
| Ali log s | -5.21 |
| Ali solubility (mg/ml) | 0.00275 |
| Ali solubility (mol/l) | 0.0000061 |
| Ali class | Moderately |
| Silicos-it logsw | -7.37 |
| Silicos-it solubility (mg/ml) | 0.0000191 |
| Silicos-it solubility (mol/l) | 4.24E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.33 |
| 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 | 2 |
| Synthetic accessibility | 3.11 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.527 |
| Logd | 3.645 |
| Logp | 3.722 |
| F (20%) | 0.011 |
| F (30%) | 0.013 |
| Mdck | - |
| Ppb | 94.84% |
| Vdss | 0.446 |
| Fu | 5.68% |
| Cyp1a2-inh | 0.76 |
| Cyp1a2-sub | 0.064 |
| Cyp2c19-inh | 0.83 |
| Cyp2c19-sub | 0.066 |
| Cl | 2.602 |
| T12 | 0.128 |
| H-ht | 0.195 |
| Dili | 0.981 |
| Roa | 0.908 |
| Fdamdd | 0.173 |
| Skinsen | 0.164 |
| Ec | 0.003 |
| Ei | 0.015 |
| Respiratory | 0.677 |
| Bcf | 0.482 |
| Igc50 | 3.726 |
| Lc50 | 5.108 |
| Lc50dm | 4.592 |
| Nr-ar | 0.003 |
| Nr-ar-lbd | 0.016 |
| Nr-ahr | 0.892 |
| Nr-aromatase | 0.515 |
| Nr-er | 0.849 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.307 |
| Sr-are | 0.777 |
| Sr-atad5 | 0.535 |
| Sr-hse | 0.12 |
| Sr-mmp | 0.644 |
| Sr-p53 | 0.938 |
| Vol | 406.692 |
| Dense | 1.107 |
| Flex | 0.2 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.648 |
| Synth | 2.607 |
| Fsp3 | 0.227 |
| Mce-18 | 52.148 |
| Natural product-likeness | -1.432 |
| Alarm nmr | 1 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |