| General Information | |
|---|---|
| ZINC ID | ZINC000029125201 |
| Molecular Weight (Da) | 518 |
| SMILES | Cc1c(-c2nnnn2C2CCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Br)cc1 |
| Molecular Formula | C22Br1Cl2N6 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 129.84 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 31 |
| LogP | 7.799 |
| Activity (Ki) in nM | 4265.795 |
| Polar Surface Area (PSA) | 61.42 |
| 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 | 1.053 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 22 |
| Fraction csp3 | 0.27 |
| Ilogp | 4.51 |
| Xlogp3 | 6.38 |
| Wlogp | 6.69 |
| Mlogp | 5.89 |
| Silicos-it log p | 5.16 |
| Consensus log p | 5.72 |
| Esol log s | -7.33 |
| Esol solubility (mg/ml) | 0.000024 |
| Esol solubility (mol/l) | 4.64E-08 |
| Esol class | Poorly sol |
| Ali log s | -7.46 |
| Ali solubility (mg/ml) | 0.0000179 |
| Ali solubility (mol/l) | 3.46E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.66 |
| Silicos-it solubility (mg/ml) | 0.00000114 |
| Silicos-it solubility (mol/l) | 2.20E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.93 |
| Lipinski number of violations | 2 |
| Ghose number of violations | 2 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.17 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.44 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.334 |
| Logd | 4.738 |
| Logp | 6.49 |
| F (20%) | 0.003 |
| F (30%) | 0.004 |
| Mdck | 1.77E-05 |
| Ppb | 0.9781 |
| Vdss | 2.653 |
| Fu | 0.0234 |
| Cyp1a2-inh | 0.237 |
| Cyp1a2-sub | 0.209 |
| Cyp2c19-inh | 0.875 |
| Cyp2c19-sub | 0.587 |
| Cl | 3.946 |
| T12 | 0.01 |
| H-ht | 0.092 |
| Dili | 0.973 |
| Roa | 0.954 |
| Fdamdd | 0.671 |
| Skinsen | 0.054 |
| Ec | 0.003 |
| Ei | 0.056 |
| Respiratory | 0.042 |
| Bcf | 4.074 |
| Igc50 | 5.331 |
| Lc50 | 7.058 |
| Lc50dm | 5.92 |
| Nr-ar | 0.005 |
| Nr-ar-lbd | 0.038 |
| Nr-ahr | 0.07 |
| Nr-aromatase | 0.935 |
| Nr-er | 0.852 |
| Nr-er-lbd | 0.48 |
| Nr-ppar-gamma | 0.095 |
| Sr-are | 0.91 |
| Sr-atad5 | 0.007 |
| Sr-hse | 0.016 |
| Sr-mmp | 0.955 |
| Sr-p53 | 0.526 |
| Vol | 435.608 |
| Dense | 1.185 |
| Flex | 0.148 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 0.302 |
| Synth | 2.655 |
| Fsp3 | 0.273 |
| Mce-18 | 63.643 |
| Natural product-likeness | -1.83 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |