| General Information | |
|---|---|
| ZINC ID | ZINC000028117869 |
| Molecular Weight (Da) | 529 |
| SMILES | O=C(NN1CCCCC1)c1nc(-c2ccc(Cl)cc2Cl)n(-c2ccc(Cl)cc2)c1Br |
| Molecular Formula | C21Br1Cl3N4O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 124.086 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 30 |
| LogP | 6.89 |
| Activity (Ki) in nM | 741.31 |
| 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 | 0.901 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.24 |
| Ilogp | 4.27 |
| Xlogp3 | 6.93 |
| Wlogp | 6.01 |
| Mlogp | 5.31 |
| Silicos-it log p | 5.22 |
| Consensus log p | 5.55 |
| Esol log s | -7.57 |
| Esol solubility (mg/ml) | 0.0000141 |
| Esol solubility (mol/l) | 2.67E-08 |
| Esol class | Poorly sol |
| Ali log s | -7.8 |
| Ali solubility (mg/ml) | 0.00000846 |
| Ali solubility (mol/l) | 0.00000001 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.66 |
| Silicos-it solubility (mg/ml) | 0.00000116 |
| Silicos-it solubility (mol/l) | 2.20E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.6 |
| 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 | 3.41 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.1 |
| Logd | 4.573 |
| Logp | 5.552 |
| F (20%) | 0.001 |
| F (30%) | 0.001 |
| Mdck | 4.80E-06 |
| Ppb | 0.9964 |
| Vdss | 0.46 |
| Fu | 0.0127 |
| Cyp1a2-inh | 0.346 |
| Cyp1a2-sub | 0.655 |
| Cyp2c19-inh | 0.794 |
| Cyp2c19-sub | 0.607 |
| Cl | 1.48 |
| T12 | 0.037 |
| H-ht | 0.434 |
| Dili | 0.929 |
| Roa | 0.622 |
| Fdamdd | 0.877 |
| Skinsen | 0.059 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.444 |
| Bcf | 2.293 |
| Igc50 | 4.941 |
| Lc50 | 6.221 |
| Lc50dm | 6.004 |
| Nr-ar | 0.03 |
| Nr-ar-lbd | 0.025 |
| Nr-ahr | 0.903 |
| Nr-aromatase | 0.916 |
| Nr-er | 0.704 |
| Nr-er-lbd | 0.01 |
| Nr-ppar-gamma | 0.789 |
| Sr-are | 0.908 |
| Sr-atad5 | 0.344 |
| Sr-hse | 0.698 |
| Sr-mmp | 0.942 |
| Sr-p53 | 0.933 |
| Vol | 431.512 |
| Dense | 1.219 |
| Flex | 0.208 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 2 |
| Qed | 0.427 |
| Synth | 2.615 |
| Fsp3 | 0.238 |
| Mce-18 | 54.846 |
| Natural product-likeness | -1.332 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |