| General Information | |
|---|---|
| ZINC ID | ZINC000040881413 |
| Molecular Weight (Da) | 423 |
| SMILES | CC(C)(C)c1nc(N)c2cc(-c3ccc(Cl)cc3)c(-c3ccccc3Cl)nc2n1 |
| Molecular Formula | C23Cl2N4 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 118.566 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 29 |
| LogP | 6.788 |
| Activity (Ki) in nM | 39.8107 |
| 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 | 1.084 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 22 |
| Fraction csp3 | 0.17 |
| Ilogp | 3.85 |
| Xlogp3 | 6.71 |
| Wlogp | 6.55 |
| Mlogp | 4.55 |
| Silicos-it log p | 6.28 |
| Consensus log p | 5.59 |
| Esol log s | -7.06 |
| Esol solubility (mg/ml) | 0.0000373 |
| Esol solubility (mol/l) | 0.00000008 |
| Esol class | Poorly sol |
| Ali log s | -7.87 |
| Ali solubility (mg/ml) | 0.00000568 |
| Ali solubility (mol/l) | 1.34E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.97 |
| Silicos-it solubility (mg/ml) | 4.49E-08 |
| Silicos-it solubility (mol/l) | 1.06E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.12 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| 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 | 3.3 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.134 |
| Logd | 4.465 |
| Logp | 5.626 |
| F (20%) | 0.634 |
| F (30%) | 0.024 |
| Mdck | - |
| Ppb | 99.64% |
| Vdss | 1.249 |
| Fu | 0.79% |
| Cyp1a2-inh | 0.533 |
| Cyp1a2-sub | 0.828 |
| Cyp2c19-inh | 0.568 |
| Cyp2c19-sub | 0.057 |
| Cl | 3.363 |
| T12 | 0.114 |
| H-ht | 0.921 |
| Dili | 0.956 |
| Roa | 0.961 |
| Fdamdd | 0.9 |
| Skinsen | 0.02 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.632 |
| Bcf | 3.721 |
| Igc50 | 5.108 |
| Lc50 | 7.37 |
| Lc50dm | 6.373 |
| Nr-ar | 0.07 |
| Nr-ar-lbd | 0.258 |
| Nr-ahr | 0.915 |
| Nr-aromatase | 0.941 |
| Nr-er | 0.559 |
| Nr-er-lbd | 0.865 |
| Nr-ppar-gamma | 0.907 |
| Sr-are | 0.919 |
| Sr-atad5 | 0.168 |
| Sr-hse | 0.865 |
| Sr-mmp | 0.935 |
| Sr-p53 | 0.964 |
| Vol | 417.546 |
| Dense | 1.011 |
| Flex | 0.125 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 4 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.393 |
| Synth | 2.737 |
| Fsp3 | 0.174 |
| Mce-18 | 25 |
| Natural product-likeness | -0.668 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |