| General Information | |
|---|---|
| ZINC ID | ZINC000028568883 |
| Molecular Weight (Da) | 385 |
| SMILES | CCn1cnc2c(-c3ccc(Cl)cc3)n(-c3ccccc3Cl)nc2c1=O |
| Molecular Formula | C19Cl2N4O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 103.303 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 26 |
| LogP | 5.388 |
| Activity (Ki) in nM | 3.9811 |
| Polar Surface Area (PSA) | 52.71 |
| 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 | 0.89 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 21 |
| Fraction csp3 | 0.11 |
| Ilogp | 3.25 |
| Xlogp3 | 4.48 |
| Wlogp | 4.58 |
| Mlogp | 3.64 |
| Silicos-it log p | 4.12 |
| Consensus log p | 4.01 |
| Esol log s | -5.45 |
| Esol solubility (mg/ml) | 0.00136 |
| Esol solubility (mol/l) | 0.00000354 |
| Esol class | Moderately |
| Ali log s | -5.31 |
| Ali solubility (mg/ml) | 0.0019 |
| Ali solubility (mol/l) | 0.00000493 |
| Ali class | Moderately |
| Silicos-it logsw | -7.42 |
| Silicos-it solubility (mg/ml) | 0.0000148 |
| Silicos-it solubility (mol/l) | 3.85E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.47 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 2.94 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.509 |
| Logd | 3.724 |
| Logp | 3.803 |
| F (20%) | 0.002 |
| F (30%) | 0.001 |
| Mdck | - |
| Ppb | 96.68% |
| Vdss | 0.944 |
| Fu | 3.56% |
| Cyp1a2-inh | 0.847 |
| Cyp1a2-sub | 0.582 |
| Cyp2c19-inh | 0.921 |
| Cyp2c19-sub | 0.229 |
| Cl | 6.024 |
| T12 | 0.171 |
| H-ht | 0.169 |
| Dili | 0.985 |
| Roa | 0.111 |
| Fdamdd | 0.127 |
| Skinsen | 0.415 |
| Ec | 0.003 |
| Ei | 0.072 |
| Respiratory | 0.694 |
| Bcf | 2.036 |
| Igc50 | 4.878 |
| Lc50 | 6.471 |
| Lc50dm | 5.415 |
| Nr-ar | 0.002 |
| Nr-ar-lbd | 0.037 |
| Nr-ahr | 0.923 |
| Nr-aromatase | 0.969 |
| Nr-er | 0.803 |
| Nr-er-lbd | 0.483 |
| Nr-ppar-gamma | 0.941 |
| Sr-are | 0.937 |
| Sr-atad5 | 0.658 |
| Sr-hse | 0.904 |
| Sr-mmp | 0.892 |
| Sr-p53 | 0.97 |
| Vol | 359.789 |
| Dense | 1.067 |
| Flex | 0.13 |
| 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 | 0.519 |
| Synth | 2.407 |
| Fsp3 | 0.105 |
| Mce-18 | 22 |
| Natural product-likeness | -1.442 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Accepted |
| Goldentriangle | Accepted |