| General Information | |
|---|---|
| ZINC ID | ZINC000040878062 |
| Molecular Weight (Da) | 382 |
| SMILES | Cc1nc2nc(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)cc2c(=O)[nH]1 |
| Molecular Formula | C20Cl2N3O1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 103.721 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 2 |
| Heavy Atoms | 26 |
| LogP | 5.144 |
| Activity (Ki) in nM | 2511.89 |
| Polar Surface Area (PSA) | 58.64 |
| 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 | 0.988 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 22 |
| Fraction csp3 | 0.05 |
| Ilogp | 2.87 |
| Xlogp3 | 4.5 |
| Wlogp | 5.27 |
| Mlogp | 3.98 |
| Silicos-it log p | 6.31 |
| Consensus log p | 4.59 |
| Esol log s | -5.54 |
| Esol solubility (mg/ml) | 0.0011 |
| Esol solubility (mol/l) | 0.00000289 |
| Esol class | Moderately |
| Ali log s | -5.45 |
| Ali solubility (mg/ml) | 0.00135 |
| Ali solubility (mol/l) | 0.00000353 |
| Ali class | Moderately |
| Silicos-it logsw | -9.45 |
| Silicos-it solubility (mg/ml) | 0.00000013 |
| Silicos-it solubility (mol/l) | 3.52E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.44 |
| 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 | 2.9 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.032 |
| Logd | 3.933 |
| Logp | 4.703 |
| F (20%) | 0.083 |
| F (30%) | 0.003 |
| Mdck | - |
| Ppb | 100.38% |
| Vdss | 0.363 |
| Fu | 0.67% |
| Cyp1a2-inh | 0.94 |
| Cyp1a2-sub | 0.799 |
| Cyp2c19-inh | 0.76 |
| Cyp2c19-sub | 0.057 |
| Cl | 4.094 |
| T12 | 0.112 |
| H-ht | 0.715 |
| Dili | 0.956 |
| Roa | 0.616 |
| Fdamdd | 0.715 |
| Skinsen | 0.036 |
| Ec | 0.003 |
| Ei | 0.029 |
| Respiratory | 0.827 |
| Bcf | 3.205 |
| Igc50 | 4.768 |
| Lc50 | 6.808 |
| Lc50dm | 6.203 |
| Nr-ar | 0.452 |
| Nr-ar-lbd | 0.038 |
| Nr-ahr | 0.901 |
| Nr-aromatase | 0.915 |
| Nr-er | 0.423 |
| Nr-er-lbd | 0.66 |
| Nr-ppar-gamma | 0.159 |
| Sr-are | 0.898 |
| Sr-atad5 | 0.873 |
| Sr-hse | 0.409 |
| Sr-mmp | 0.719 |
| Sr-p53 | 0.912 |
| Vol | 363.452 |
| Dense | 1.048 |
| 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 | 0.514 |
| Synth | 2.3 |
| Fsp3 | 0.05 |
| Mce-18 | 22 |
| Natural product-likeness | -0.95 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |