| General Information | |
|---|---|
| ZINC ID | ZINC000096917465 |
| Molecular Weight (Da) | 405 |
| SMILES | CCN1CCc2c(c(C(C)(C)C)nn2C(=O)Nc2ccc(Br)cc2)C1 |
| Molecular Formula | C19Br1N4O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 107.175 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 25 |
| LogP | 5.055 |
| Activity (Ki) in nM | 50.1187 |
| Polar Surface Area (PSA) | 50.16 |
| 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 | 0.928 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.47 |
| Ilogp | 4.13 |
| Xlogp3 | 4.17 |
| Wlogp | 3.68 |
| Mlogp | 3.81 |
| Silicos-it log p | 3.27 |
| Consensus log p | 3.81 |
| Esol log s | -4.98 |
| Esol solubility (mg/ml) | 0.00429 |
| Esol solubility (mol/l) | 0.0000106 |
| Esol class | Moderately |
| Ali log s | -4.93 |
| Ali solubility (mg/ml) | 0.00474 |
| Ali solubility (mol/l) | 0.0000117 |
| Ali class | Moderately |
| Silicos-it logsw | -5.87 |
| Silicos-it solubility (mg/ml) | 0.000553 |
| Silicos-it solubility (mol/l) | 0.00000136 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.81 |
| 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 | 3.44 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.454 |
| Logd | 4.076 |
| Logp | 5.304 |
| F (20%) | 0.02 |
| F (30%) | 0.019 |
| Mdck | - |
| Ppb | 94.75% |
| Vdss | 1.41 |
| Fu | 8.92% |
| Cyp1a2-inh | 0.548 |
| Cyp1a2-sub | 0.948 |
| Cyp2c19-inh | 0.792 |
| Cyp2c19-sub | 0.89 |
| Cl | 3.7 |
| T12 | 0.077 |
| H-ht | 0.258 |
| Dili | 0.925 |
| Roa | 0.758 |
| Fdamdd | 0.852 |
| Skinsen | 0.363 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.964 |
| Bcf | 0.976 |
| Igc50 | 2.745 |
| Lc50 | 4.782 |
| Lc50dm | 3.898 |
| Nr-ar | 0.117 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.77 |
| Nr-aromatase | 0.464 |
| Nr-er | 0.387 |
| Nr-er-lbd | 0.188 |
| Nr-ppar-gamma | 0.083 |
| Sr-are | 0.13 |
| Sr-atad5 | 0.006 |
| Sr-hse | 0.021 |
| Sr-mmp | 0.387 |
| Sr-p53 | 0.208 |
| Vol | 367.753 |
| Dense | 1.099 |
| Flex | 0.294 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.806 |
| Synth | 2.654 |
| Fsp3 | 0.474 |
| Mce-18 | 44.286 |
| Natural product-likeness | -1.522 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |