| General Information | |
|---|---|
| ZINC ID | ZINC000028903071 |
| Molecular Weight (Da) | 403 |
| SMILES | N#Cc1cc(-c2ccc(Cl)cc2)c(-c2ccccc2Cl)nc1-c1cncnc1 |
| Molecular Formula | C22Cl2N4 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 110.609 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 28 |
| LogP | 5.521 |
| Activity (Ki) in nM | 38.0189 |
| Polar Surface Area (PSA) | 62.46 |
| 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 | 1.133 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 24 |
| Fraction csp3 | 0 |
| Ilogp | 3.2 |
| Xlogp3 | 5.06 |
| Wlogp | 6.05 |
| Mlogp | 3.03 |
| Silicos-it log p | 6.22 |
| Consensus log p | 4.71 |
| Esol log s | -5.96 |
| Esol solubility (mg/ml) | 0.000438 |
| Esol solubility (mol/l) | 0.00000109 |
| Esol class | Moderately |
| Ali log s | -6.11 |
| Ali solubility (mg/ml) | 0.00031 |
| Ali solubility (mol/l) | 0.00000077 |
| Ali class | Poorly sol |
| Silicos-it logsw | -10.07 |
| Silicos-it solubility (mg/ml) | 3.45E-08 |
| Silicos-it solubility (mol/l) | 8.55E-11 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.17 |
| Lipinski number of violations | 0 |
| 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 | 3.16 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.102 |
| Logd | 3.967 |
| Logp | 4.992 |
| F (20%) | 0.057 |
| F (30%) | 0.011 |
| Mdck | - |
| Ppb | 99.98% |
| Vdss | 2.528 |
| Fu | 1.09% |
| Cyp1a2-inh | 0.991 |
| Cyp1a2-sub | 0.132 |
| Cyp2c19-inh | 0.907 |
| Cyp2c19-sub | 0.059 |
| Cl | 8.646 |
| T12 | 0.156 |
| H-ht | 0.855 |
| Dili | 0.983 |
| Roa | 0.237 |
| Fdamdd | 0.791 |
| Skinsen | 0.895 |
| Ec | 0.003 |
| Ei | 0.51 |
| Respiratory | 0.175 |
| Bcf | 3.547 |
| Igc50 | 5.085 |
| Lc50 | 7.144 |
| Lc50dm | 6.073 |
| Nr-ar | 0.113 |
| Nr-ar-lbd | 0.802 |
| Nr-ahr | 0.962 |
| Nr-aromatase | 0.984 |
| Nr-er | 0.382 |
| Nr-er-lbd | 0.812 |
| Nr-ppar-gamma | 0.529 |
| Sr-are | 0.953 |
| Sr-atad5 | 0.796 |
| Sr-hse | 0.916 |
| Sr-mmp | 0.939 |
| Sr-p53 | 0.971 |
| Vol | 392.341 |
| Dense | 1.025 |
| Flex | 0.12 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.418 |
| Synth | 2.418 |
| Fsp3 | 0 |
| Mce-18 | 21 |
| Natural product-likeness | -1.149 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |