| General Information | |
|---|---|
| ZINC ID | ZINC000040422041 |
| Molecular Weight (Da) | 462 |
| SMILES | Cc1c(-c2nnc(C(C)(C)C)o2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1 |
| Molecular Formula | C22Cl3N4O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 122.426 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 30 |
| LogP | 7.547 |
| Activity (Ki) in nM | 1412.538 |
| 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 | 0.945 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 22 |
| Fraction csp3 | 0.23 |
| Ilogp | 4.32 |
| Xlogp3 | 7.04 |
| Wlogp | 7.16 |
| Mlogp | 5.38 |
| Silicos-it log p | 6.55 |
| Consensus log p | 6.09 |
| Esol log s | -7.42 |
| Esol solubility (mg/ml) | 0.0000177 |
| Esol solubility (mol/l) | 3.83E-08 |
| Esol class | Poorly sol |
| Ali log s | -8.05 |
| Ali solubility (mg/ml) | 0.00000413 |
| Ali solubility (mol/l) | 8.95E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.74 |
| Silicos-it solubility (mg/ml) | 8.42E-08 |
| Silicos-it solubility (mol/l) | 1.82E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.12 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.63 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.004 |
| Logd | 5.221 |
| Logp | 6.385 |
| F (20%) | 0.001 |
| F (30%) | 0.001 |
| Mdck | 7.80E-06 |
| Ppb | 0.9985 |
| Vdss | 3.861 |
| Fu | 0.0195 |
| Cyp1a2-inh | 0.238 |
| Cyp1a2-sub | 0.766 |
| Cyp2c19-inh | 0.838 |
| Cyp2c19-sub | 0.096 |
| Cl | 3.417 |
| T12 | 0.019 |
| H-ht | 0.124 |
| Dili | 0.979 |
| Roa | 0.233 |
| Fdamdd | 0.302 |
| Skinsen | 0.035 |
| Ec | 0.003 |
| Ei | 0.015 |
| Respiratory | 0.61 |
| Bcf | 3.623 |
| Igc50 | 5.154 |
| Lc50 | 6.512 |
| Lc50dm | 5.604 |
| Nr-ar | 0.004 |
| Nr-ar-lbd | 0.058 |
| Nr-ahr | 0.203 |
| Nr-aromatase | 0.951 |
| Nr-er | 0.918 |
| Nr-er-lbd | 0.455 |
| Nr-ppar-gamma | 0.278 |
| Sr-are | 0.935 |
| Sr-atad5 | 0.021 |
| Sr-hse | 0.12 |
| Sr-mmp | 0.94 |
| Sr-p53 | 0.88 |
| Vol | 426.888 |
| Dense | 1.078 |
| Flex | 0.182 |
| 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 | 0.325 |
| Synth | 2.565 |
| Fsp3 | 0.227 |
| Mce-18 | 26 |
| Natural product-likeness | -1.403 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |