| General Information | |
|---|---|
| ZINC ID | ZINC000029124811 |
| Molecular Weight (Da) | 446 |
| SMILES | Cc1c(-c2nnnn2C2CC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1 |
| Molecular Formula | C20Cl3N6 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 117.82 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 29 |
| LogP | 6.803 |
| Activity (Ki) in nM | 181.97 |
| Polar Surface Area (PSA) | 61.42 |
| 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 | 0.87263959 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 22 |
| Fraction csp3 | 0.2 |
| Ilogp | 4.15 |
| Xlogp3 | 5.6 |
| Wlogp | 5.73 |
| Mlogp | 5.36 |
| Silicos-it log p | 4.67 |
| Consensus log p | 5.1 |
| Esol log s | -6.43 |
| Esol solubility (mg/ml) | 0.000166 |
| Esol solubility (mol/l) | 0.00000037 |
| Esol class | Poorly sol |
| Ali log s | -6.65 |
| Ali solubility (mg/ml) | 0.0000993 |
| Ali solubility (mol/l) | 0.00000022 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.94 |
| Silicos-it solubility (mg/ml) | 0.00000508 |
| Silicos-it solubility (mol/l) | 1.14E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.04 |
| 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 | 3.22 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.885 |
| Logd | 4.632 |
| Logp | 5.692 |
| F (20%) | 0.002 |
| F (30%) | 0.002 |
| Mdck | - |
| Ppb | 97.30% |
| Vdss | 1.56 |
| Fu | 2.23% |
| Cyp1a2-inh | 0.357 |
| Cyp1a2-sub | 0.409 |
| Cyp2c19-inh | 0.918 |
| Cyp2c19-sub | 0.6 |
| Cl | 6.218 |
| T12 | 0.019 |
| H-ht | 0.157 |
| Dili | 0.976 |
| Roa | 0.913 |
| Fdamdd | 0.675 |
| Skinsen | 0.038 |
| Ec | 0.003 |
| Ei | 0.029 |
| Respiratory | 0.033 |
| Bcf | 4.026 |
| Igc50 | 5.089 |
| Lc50 | 6.857 |
| Lc50dm | 5.649 |
| Nr-ar | 0.004 |
| Nr-ar-lbd | 0.047 |
| Nr-ahr | 0.079 |
| Nr-aromatase | 0.931 |
| Nr-er | 0.868 |
| Nr-er-lbd | 0.719 |
| Nr-ppar-gamma | 0.054 |
| Sr-are | 0.917 |
| Sr-atad5 | 0.007 |
| Sr-hse | 0.012 |
| Sr-mmp | 0.945 |
| Sr-p53 | 0.586 |
| Vol | 396.943 |
| Dense | 1.119 |
| Flex | 0.16 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.398 |
| Synth | 2.586 |
| Fsp3 | 0.2 |
| Mce-18 | 60.75 |
| Natural product-likeness | -1.863 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |