| General Information | |
|---|---|
| ZINC ID | ZINC000013474268 |
| Molecular Weight (Da) | 424 |
| SMILES | CCNNC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1C |
| Molecular Formula | C19Cl3N4O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 110.269 |
| HBA | 2 |
| HBD | 2 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 27 |
| LogP | 5.577 |
| Activity (Ki) in nM | 6025.596 |
| Polar Surface Area (PSA) | 58.95 |
| 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 | 0.975 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.16 |
| Ilogp | 3.92 |
| Xlogp3 | 5.54 |
| Wlogp | 5.06 |
| Mlogp | 4.45 |
| Silicos-it log p | 4.64 |
| Consensus log p | 4.72 |
| Esol log s | -6.03 |
| Esol solubility (mg/ml) | 0.000398 |
| Esol solubility (mol/l) | 0.00000093 |
| Esol class | Poorly sol |
| Ali log s | -6.54 |
| Ali solubility (mg/ml) | 0.000123 |
| Ali solubility (mol/l) | 0.00000029 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.42 |
| Silicos-it solubility (mg/ml) | 0.0000016 |
| Silicos-it solubility (mol/l) | 3.77E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.95 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 0 |
| 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 | 3.23 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.796 |
| Logd | 4.485 |
| Logp | 4.839 |
| F (20%) | 0.001 |
| F (30%) | 0.001 |
| Mdck | 7.42E-06 |
| Ppb | 0.9723 |
| Vdss | 1.649 |
| Fu | 0.0223 |
| Cyp1a2-inh | 0.523 |
| Cyp1a2-sub | 0.781 |
| Cyp2c19-inh | 0.939 |
| Cyp2c19-sub | 0.676 |
| Cl | 6.952 |
| T12 | 0.071 |
| H-ht | 0.882 |
| Dili | 0.98 |
| Roa | 0.468 |
| Fdamdd | 0.589 |
| Skinsen | 0.045 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.167 |
| Bcf | 3.114 |
| Igc50 | 4.946 |
| Lc50 | 6.485 |
| Lc50dm | 6.077 |
| Nr-ar | 0.002 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.984 |
| Nr-aromatase | 0.906 |
| Nr-er | 0.954 |
| Nr-er-lbd | 0.512 |
| Nr-ppar-gamma | 0.011 |
| Sr-are | 0.943 |
| Sr-atad5 | 0.927 |
| Sr-hse | 0.367 |
| Sr-mmp | 0.924 |
| Sr-p53 | 0.912 |
| Vol | 386.193 |
| Dense | 1.093 |
| Flex | 0.333 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 2 |
| Toxicophores | 3 |
| Qed | 0.564 |
| Synth | 2.426 |
| Fsp3 | 0.158 |
| Mce-18 | 19 |
| Natural product-likeness | -1.4 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 2 |
| Gsk | Rejected |
| Goldentriangle | Accepted |