| General Information | |
|---|---|
| ZINC ID | ZINC000040974444 |
| Molecular Weight (Da) | 474 |
| SMILES | CN1CCN(c2ncnc3c2nc(-c2ccc(Cl)cc2Cl)n3-c2ccc(Cl)cc2)CC1 |
| Molecular Formula | C22Cl3N6 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 126.112 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 31 |
| LogP | 5.988 |
| Activity (Ki) in nM | 1.5136 |
| Polar Surface Area (PSA) | 50.08 |
| 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 | 0.979 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 21 |
| Fraction csp3 | 0.23 |
| Ilogp | 4.27 |
| Xlogp3 | 5.52 |
| Wlogp | 4.43 |
| Mlogp | 4.56 |
| Silicos-it log p | 4.26 |
| Consensus log p | 4.61 |
| Esol log s | -6.56 |
| Esol solubility (mg/ml) | 0.000131 |
| Esol solubility (mol/l) | 0.00000027 |
| Esol class | Poorly sol |
| Ali log s | -6.33 |
| Ali solubility (mg/ml) | 0.000221 |
| Ali solubility (mol/l) | 0.00000046 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.24 |
| Silicos-it solubility (mg/ml) | 0.00000271 |
| Silicos-it solubility (mol/l) | 5.73E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.27 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| 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 | 3.18 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.552 |
| Logd | 4.314 |
| Logp | 4.899 |
| F (20%) | 0.002 |
| F (30%) | 0.008 |
| Mdck | - |
| Ppb | 94.59% |
| Vdss | 1.995 |
| Fu | 3.88% |
| Cyp1a2-inh | 0.898 |
| Cyp1a2-sub | 0.944 |
| Cyp2c19-inh | 0.656 |
| Cyp2c19-sub | 0.861 |
| Cl | 6.119 |
| T12 | 0.063 |
| H-ht | 0.537 |
| Dili | 0.969 |
| Roa | 0.289 |
| Fdamdd | 0.837 |
| Skinsen | 0.698 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.576 |
| Bcf | 2.487 |
| Igc50 | 4.714 |
| Lc50 | 6.312 |
| Lc50dm | 5.598 |
| Nr-ar | 0.039 |
| Nr-ar-lbd | 0.01 |
| Nr-ahr | 0.867 |
| Nr-aromatase | 0.835 |
| Nr-er | 0.185 |
| Nr-er-lbd | 0.009 |
| Nr-ppar-gamma | 0.146 |
| Sr-are | 0.863 |
| Sr-atad5 | 0.405 |
| Sr-hse | 0.32 |
| Sr-mmp | 0.502 |
| Sr-p53 | 0.896 |
| Vol | 431.535 |
| Dense | 1.094 |
| Flex | 0.107 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.41 |
| Synth | 2.437 |
| Fsp3 | 0.227 |
| Mce-18 | 62 |
| Natural product-likeness | -1.517 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |