| General Information | |
|---|---|
| ZINC ID | ZINC000029124898 |
| Molecular Weight (Da) | 448 |
| SMILES | CCCn1nnnc1-c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1C |
| Molecular Formula | C20Cl3N6 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 119.882 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 29 |
| LogP | 7.186 |
| Activity (Ki) in nM | 69.1831 |
| 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 | 0.925 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 22 |
| Fraction csp3 | 0.2 |
| Ilogp | 4.17 |
| Xlogp3 | 5.97 |
| Wlogp | 5.87 |
| Mlogp | 5.36 |
| Silicos-it log p | 5.01 |
| Consensus log p | 5.28 |
| Esol log s | -6.61 |
| Esol solubility (mg/ml) | 0.00011 |
| Esol solubility (mol/l) | 0.00000024 |
| Esol class | Poorly sol |
| Ali log s | -7.04 |
| Ali solubility (mg/ml) | 0.0000412 |
| Ali solubility (mol/l) | 0.00000009 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.54 |
| Silicos-it solubility (mg/ml) | 0.0000013 |
| Silicos-it solubility (mol/l) | 2.90E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.79 |
| 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 | 3.29 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.722 |
| Logd | 4.805 |
| Logp | 5.844 |
| F (20%) | 0.003 |
| F (30%) | 0.004 |
| Mdck | - |
| Ppb | 97.64% |
| Vdss | 1.407 |
| Fu | 2.56% |
| Cyp1a2-inh | 0.372 |
| Cyp1a2-sub | 0.454 |
| Cyp2c19-inh | 0.916 |
| Cyp2c19-sub | 0.467 |
| Cl | 6.421 |
| T12 | 0.027 |
| H-ht | 0.053 |
| Dili | 0.98 |
| Roa | 0.504 |
| Fdamdd | 0.499 |
| Skinsen | 0.044 |
| Ec | 0.003 |
| Ei | 0.114 |
| Respiratory | 0.243 |
| Bcf | 3.941 |
| Igc50 | 5.177 |
| Lc50 | 6.975 |
| Lc50dm | 5.717 |
| Nr-ar | 0.005 |
| Nr-ar-lbd | 0.045 |
| Nr-ahr | 0.038 |
| Nr-aromatase | 0.9 |
| Nr-er | 0.875 |
| Nr-er-lbd | 0.731 |
| Nr-ppar-gamma | 0.134 |
| Sr-are | 0.924 |
| Sr-atad5 | 0.005 |
| Sr-hse | 0.015 |
| Sr-mmp | 0.934 |
| Sr-p53 | 0.322 |
| Vol | 405.5 |
| Dense | 1.1 |
| Flex | 0.227 |
| 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 | 0.384 |
| Synth | 2.547 |
| Fsp3 | 0.2 |
| Mce-18 | 23 |
| Natural product-likeness | -1.854 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |