| General Information | |
|---|---|
| ZINC ID | ZINC000044431797 |
| Molecular Weight (Da) | 534 |
| SMILES | CC(C)c1c(-c2nnc(C(C)(C)C)o2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Br)cc1 |
| Molecular Formula | C24Br1Cl2N4O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 131.804 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 32 |
| LogP | 8.266 |
| Activity (Ki) in nM | 21.3796 |
| Polar Surface Area (PSA) | 56.74 |
| 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 | 1.107 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 22 |
| Fraction csp3 | 0.29 |
| Ilogp | 4.62 |
| Xlogp3 | 7.68 |
| Wlogp | 8.08 |
| Mlogp | 5.75 |
| Silicos-it log p | 7.21 |
| Consensus log p | 6.67 |
| Esol log s | -8.17 |
| Esol solubility (mg/ml) | 0.00000361 |
| Esol solubility (mol/l) | 6.77E-09 |
| Esol class | Poorly sol |
| Ali log s | -8.71 |
| Ali solubility (mg/ml) | 0.00000104 |
| Ali solubility (mol/l) | 1.94E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -10.33 |
| Silicos-it solubility (mg/ml) | 0.00000002 |
| Silicos-it solubility (mol/l) | 4.69E-11 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.11 |
| 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 | 2 |
| Synthetic accessibility | 3.99 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.705 |
| Logd | 5.088 |
| Logp | 6.573 |
| F (20%) | 0.001 |
| F (30%) | 0.007 |
| Mdck | - |
| Ppb | 99.52% |
| Vdss | 3.503 |
| Fu | 3.37% |
| Cyp1a2-inh | 0.298 |
| Cyp1a2-sub | 0.674 |
| Cyp2c19-inh | 0.571 |
| Cyp2c19-sub | 0.114 |
| Cl | 1.278 |
| T12 | 0.019 |
| H-ht | 0.198 |
| Dili | 0.956 |
| Roa | 0.549 |
| Fdamdd | 0.92 |
| Skinsen | 0.026 |
| Ec | 0.003 |
| Ei | 0.019 |
| Respiratory | 0.71 |
| Bcf | 3.756 |
| Igc50 | 5.226 |
| Lc50 | 6.62 |
| Lc50dm | 6.012 |
| Nr-ar | 0.007 |
| Nr-ar-lbd | 0.017 |
| Nr-ahr | 0.06 |
| Nr-aromatase | 0.962 |
| Nr-er | 0.851 |
| Nr-er-lbd | 0.118 |
| Nr-ppar-gamma | 0.037 |
| Sr-are | 0.9 |
| Sr-atad5 | 0.016 |
| Sr-hse | 0.153 |
| Sr-mmp | 0.913 |
| Sr-p53 | 0.806 |
| Vol | 465.553 |
| Dense | 1.143 |
| Flex | 0.227 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 3 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.266 |
| Synth | 2.801 |
| Fsp3 | 0.292 |
| Mce-18 | 27 |
| Natural product-likeness | -1.44 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |