| General Information | |
|---|---|
| ZINC ID | ZINC000043020504 |
| Molecular Weight (Da) | 542 |
| SMILES | Cc1nc(NC2CCCCCC2)cc(N[C@@H](C)[C@@H](Cc2ccc(Cl)cc2)c2cccc(Br)c2)n1 |
| Molecular Formula | C28Br1Cl1N4 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 147.33 |
| HBA | 2 |
| HBD | 2 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 34 |
| LogP | 8.525 |
| Activity (Ki) in nM | 66.0693 |
| Polar Surface Area (PSA) | 49.84 |
| 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 | 1.082 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.43 |
| Ilogp | 5.22 |
| Xlogp3 | 9.05 |
| Wlogp | 7.78 |
| Mlogp | 5.55 |
| Silicos-it log p | 7.18 |
| Consensus log p | 6.96 |
| Esol log s | -8.77 |
| Esol solubility (mg/ml) | 0.00000093 |
| Esol solubility (mol/l) | 1.72E-09 |
| Esol class | Poorly sol |
| Ali log s | -9.99 |
| Ali solubility (mg/ml) | 5.56E-08 |
| Ali solubility (mol/l) | 1.03E-10 |
| Ali class | Poorly sol |
| Silicos-it logsw | -11.02 |
| Silicos-it solubility (mg/ml) | 5.16E-09 |
| Silicos-it solubility (mol/l) | 9.53E-12 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.18 |
| Lipinski number of violations | 2 |
| Ghose number of violations | 3 |
| 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 | 3 |
| Synthetic accessibility | 4.37 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.052 |
| Logd | 4.825 |
| Logp | 7.872 |
| F (20%) | 0.006 |
| F (30%) | 0.105 |
| Mdck | - |
| Ppb | 98.87% |
| Vdss | 4.278 |
| Fu | 0.94% |
| Cyp1a2-inh | 0.649 |
| Cyp1a2-sub | 0.838 |
| Cyp2c19-inh | 0.819 |
| Cyp2c19-sub | 0.05 |
| Cl | 3.316 |
| T12 | 0.01 |
| H-ht | 0.463 |
| Dili | 0.862 |
| Roa | 0.942 |
| Fdamdd | 0.926 |
| Skinsen | 0.105 |
| Ec | 0.003 |
| Ei | 0.02 |
| Respiratory | 0.714 |
| Bcf | 3.155 |
| Igc50 | 5.317 |
| Lc50 | 6.451 |
| Lc50dm | 6.429 |
| Nr-ar | 0.071 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.694 |
| Nr-aromatase | 0.354 |
| Nr-er | 0.657 |
| Nr-er-lbd | 0.004 |
| Nr-ppar-gamma | 0.006 |
| Sr-are | 0.467 |
| Sr-atad5 | 0.075 |
| Sr-hse | 0.355 |
| Sr-mmp | 0.836 |
| Sr-p53 | 0.186 |
| Vol | 513.372 |
| Dense | 1.052 |
| Flex | 0.269 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.303 |
| Synth | 3.801 |
| Fsp3 | 0.429 |
| Mce-18 | 73.7 |
| Natural product-likeness | -0.684 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |