| General Information | |
|---|---|
| ZINC ID | ZINC000040878066 |
| Molecular Weight (Da) | 381 |
| SMILES | Cc1nc(N)c2cc(-c3ccc(Cl)cc3)c(-c3ccccc3Cl)nc2n1 |
| Molecular Formula | C20Cl2N4 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 105.338 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 2 |
| Heavy Atoms | 26 |
| LogP | 5.242 |
| Activity (Ki) in nM | 1513.56 |
| Polar Surface Area (PSA) | 64.69 |
| 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 | 0.9751479 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 22 |
| Fraction csp3 | 0.05 |
| Ilogp | 3.16 |
| Xlogp3 | 5.4 |
| Wlogp | 5.56 |
| Mlogp | 3.91 |
| Silicos-it log p | 5.45 |
| Consensus log p | 4.7 |
| Esol log s | -6.1 |
| Esol solubility (mg/ml) | 0.000303 |
| Esol solubility (mol/l) | 0.00000079 |
| Esol class | Poorly sol |
| Ali log s | -6.51 |
| Ali solubility (mg/ml) | 0.000117 |
| Ali solubility (mol/l) | 0.0000003 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.19 |
| Silicos-it solubility (mg/ml) | 0.00000024 |
| Silicos-it solubility (mol/l) | 6.50E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.79 |
| Lipinski number of violations | 0 |
| 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 | 2.95 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.254 |
| Logd | 3.936 |
| Logp | 4.558 |
| F (20%) | 0.488 |
| F (30%) | 0.021 |
| Mdck | - |
| Ppb | 98.38% |
| Vdss | 0.525 |
| Fu | 1.15% |
| Cyp1a2-inh | 0.959 |
| Cyp1a2-sub | 0.897 |
| Cyp2c19-inh | 0.639 |
| Cyp2c19-sub | 0.056 |
| Cl | 4.232 |
| T12 | 0.168 |
| H-ht | 0.96 |
| Dili | 0.945 |
| Roa | 0.923 |
| Fdamdd | 0.811 |
| Skinsen | 0.038 |
| Ec | 0.003 |
| Ei | 0.015 |
| Respiratory | 0.558 |
| Bcf | 3.198 |
| Igc50 | 4.767 |
| Lc50 | 7.056 |
| Lc50dm | 6.318 |
| Nr-ar | 0.108 |
| Nr-ar-lbd | 0.23 |
| Nr-ahr | 0.969 |
| Nr-aromatase | 0.919 |
| Nr-er | 0.483 |
| Nr-er-lbd | 0.766 |
| Nr-ppar-gamma | 0.673 |
| Sr-are | 0.937 |
| Sr-atad5 | 0.873 |
| Sr-hse | 0.817 |
| Sr-mmp | 0.854 |
| Sr-p53 | 0.963 |
| Vol | 365.658 |
| Dense | 1.039 |
| Flex | 0.083 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.489 |
| Synth | 2.61 |
| Fsp3 | 0.05 |
| Mce-18 | 22 |
| Natural product-likeness | -0.828 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |