| General Information | |
|---|---|
| ZINC ID | ZINC000049722781 |
| Molecular Weight (Da) | 574 |
| SMILES | Cc1nnc(-c2c(-c3nnc(C(C)(C)C)o3)nn(-c3ccc(Cl)cc3Cl)c2-c2ccc(Br)cc2)o1 |
| Molecular Formula | C24Br1Cl2N6O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 140.656 |
| HBA | 7 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 35 |
| LogP | 6.705 |
| Activity (Ki) in nM | 416.869 |
| Polar Surface Area (PSA) | 95.66 |
| 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 | 1.038 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 27 |
| Fraction csp3 | 0.21 |
| Ilogp | 4.68 |
| Xlogp3 | 6.62 |
| Wlogp | 7.31 |
| Mlogp | 5.2 |
| Silicos-it log p | 6.39 |
| Consensus log p | 6.04 |
| Esol log s | -7.81 |
| Esol solubility (mg/ml) | 0.00000886 |
| Esol solubility (mol/l) | 1.54E-08 |
| Esol class | Poorly sol |
| Ali log s | -8.43 |
| Ali solubility (mg/ml) | 0.00000214 |
| Ali solubility (mol/l) | 3.72E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -10.83 |
| Silicos-it solubility (mg/ml) | 8.51E-09 |
| Silicos-it solubility (mol/l) | 1.48E-11 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.1 |
| 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 | -6.109 |
| Logd | 4.21 |
| Logp | 5.535 |
| F (20%) | 0.001 |
| F (30%) | 0.007 |
| Mdck | 1.16E-05 |
| Ppb | 0.9413 |
| Vdss | 4.513 |
| Fu | 0.03 |
| Cyp1a2-inh | 0.188 |
| Cyp1a2-sub | 0.673 |
| Cyp2c19-inh | 0.826 |
| Cyp2c19-sub | 0.063 |
| Cl | 2.908 |
| T12 | 0.011 |
| H-ht | 0.442 |
| Dili | 0.988 |
| Roa | 0.761 |
| Fdamdd | 0.054 |
| Skinsen | 0.027 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.753 |
| Bcf | 2.641 |
| Igc50 | 4.905 |
| Lc50 | 6.046 |
| Lc50dm | 5.038 |
| Nr-ar | 0.002 |
| Nr-ar-lbd | 0.476 |
| Nr-ahr | 0.063 |
| Nr-aromatase | 0.985 |
| Nr-er | 0.862 |
| Nr-er-lbd | 0.396 |
| Nr-ppar-gamma | 0.694 |
| Sr-are | 0.936 |
| Sr-atad5 | 0.049 |
| Sr-hse | 0.375 |
| Sr-mmp | 0.951 |
| Sr-p53 | 0.934 |
| Vol | 482.507 |
| Dense | 1.185 |
| Flex | 0.185 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 3 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 0.222 |
| Synth | 2.938 |
| Fsp3 | 0.208 |
| Mce-18 | 31 |
| Natural product-likeness | -1.399 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |