| General Information | |
|---|---|
| ZINC ID | ZINC000029124906 |
| Molecular Weight (Da) | 434 |
| SMILES | CCn1nnnc1-c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1C |
| Molecular Formula | C19Cl3N6 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 115.358 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 28 |
| LogP | 6.662 |
| Activity (Ki) in nM | 204.174 |
| 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 | 0.85309213 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 22 |
| Fraction csp3 | 0.16 |
| Ilogp | 3.97 |
| Xlogp3 | 5.44 |
| Wlogp | 5.48 |
| Mlogp | 5.15 |
| Silicos-it log p | 4.63 |
| Consensus log p | 4.93 |
| Esol log s | -6.27 |
| Esol solubility (mg/ml) | 0.000231 |
| Esol solubility (mol/l) | 0.00000053 |
| Esol class | Poorly sol |
| Ali log s | -6.49 |
| Ali solubility (mg/ml) | 0.000142 |
| Ali solubility (mol/l) | 0.00000032 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.15 |
| Silicos-it solubility (mg/ml) | 0.00000309 |
| Silicos-it solubility (mol/l) | 7.13E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.08 |
| 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 | 3.18 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.644 |
| Logd | 4.662 |
| Logp | 5.568 |
| F (20%) | 0.003 |
| F (30%) | 0.004 |
| Mdck | - |
| Ppb | 97.69% |
| Vdss | 1.49 |
| Fu | 2.42% |
| Cyp1a2-inh | 0.539 |
| Cyp1a2-sub | 0.566 |
| Cyp2c19-inh | 0.931 |
| Cyp2c19-sub | 0.435 |
| Cl | 6.006 |
| T12 | 0.034 |
| H-ht | 0.058 |
| Dili | 0.979 |
| Roa | 0.392 |
| Fdamdd | 0.704 |
| Skinsen | 0.044 |
| Ec | 0.003 |
| Ei | 0.082 |
| Respiratory | 0.472 |
| Bcf | 3.938 |
| Igc50 | 5.094 |
| Lc50 | 7.017 |
| Lc50dm | 5.772 |
| Nr-ar | 0.004 |
| Nr-ar-lbd | 0.034 |
| Nr-ahr | 0.056 |
| Nr-aromatase | 0.923 |
| Nr-er | 0.869 |
| Nr-er-lbd | 0.658 |
| Nr-ppar-gamma | 0.105 |
| Sr-are | 0.931 |
| Sr-atad5 | 0.005 |
| Sr-hse | 0.014 |
| Sr-mmp | 0.936 |
| Sr-p53 | 0.331 |
| Vol | 388.204 |
| Dense | 1.113 |
| Flex | 0.182 |
| 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 | 0.427 |
| Synth | 2.53 |
| Fsp3 | 0.158 |
| Mce-18 | 23 |
| Natural product-likeness | -1.93 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |