| General Information | |
|---|---|
| ZINC ID | ZINC000040431393 |
| Molecular Weight (Da) | 457 |
| SMILES | COc1ccc(-c2c(C)c(C3=NC(=O)C(C)(C)N3C)nn2-c2ccc(Cl)cc2Cl)cc1 |
| Molecular Formula | C23Cl2N4O2 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 123.444 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 31 |
| LogP | 6.225 |
| Activity (Ki) in nM | 213.796 |
| Polar Surface Area (PSA) | 59.72 |
| 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 | 0.87831687 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.26 |
| Ilogp | 3.89 |
| Xlogp3 | 5.19 |
| Wlogp | 4.4 |
| Mlogp | 3.79 |
| Silicos-it log p | 5.62 |
| Consensus log p | 4.58 |
| Esol log s | -6.09 |
| Esol solubility (mg/ml) | 0.000374 |
| Esol solubility (mol/l) | 0.00000081 |
| Esol class | Poorly sol |
| Ali log s | -6.19 |
| Ali solubility (mg/ml) | 0.000295 |
| Ali solubility (mol/l) | 0.00000064 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.3 |
| Silicos-it solubility (mg/ml) | 0.0000023 |
| Silicos-it solubility (mol/l) | 5.04E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.4 |
| Lipinski number of violations | 0 |
| 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 | 3.74 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.238 |
| Logd | 4.158 |
| Logp | 4.754 |
| F (20%) | 0.003 |
| F (30%) | 0.06 |
| Mdck | - |
| Ppb | 91.20% |
| Vdss | 0.741 |
| Fu | 2.90% |
| Cyp1a2-inh | 0.182 |
| Cyp1a2-sub | 0.956 |
| Cyp2c19-inh | 0.916 |
| Cyp2c19-sub | 0.948 |
| Cl | 4.551 |
| T12 | 0.095 |
| H-ht | 0.379 |
| Dili | 0.947 |
| Roa | 0.379 |
| Fdamdd | 0.722 |
| Skinsen | 0.033 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.559 |
| Bcf | 3.509 |
| Igc50 | 4.842 |
| Lc50 | 6.785 |
| Lc50dm | 5.95 |
| Nr-ar | 0.008 |
| Nr-ar-lbd | 0.012 |
| Nr-ahr | 0.653 |
| Nr-aromatase | 0.954 |
| Nr-er | 0.894 |
| Nr-er-lbd | 0.57 |
| Nr-ppar-gamma | 0.028 |
| Sr-are | 0.861 |
| Sr-atad5 | 0.091 |
| Sr-hse | 0.009 |
| Sr-mmp | 0.872 |
| Sr-p53 | 0.913 |
| Vol | 437.763 |
| Dense | 1.042 |
| Flex | 0.174 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.543 |
| Synth | 2.771 |
| Fsp3 | 0.261 |
| Mce-18 | 55.862 |
| Natural product-likeness | -0.88 |
| Alarm nmr | 3 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |