| General Information | |
|---|---|
| ZINC ID | ZINC000028903076 |
| Molecular Weight (Da) | 405 |
| SMILES | Cn1cc(-c2nc(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)cc2C#N)cn1 |
| Molecular Formula | C22Cl2N4 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 112.973 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 28 |
| LogP | 5.479 |
| Activity (Ki) in nM | 3311.311 |
| Polar Surface Area (PSA) | 54.5 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 1.06990647 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 23 |
| Fraction csp3 | 0.05 |
| Ilogp | 3.38 |
| Xlogp3 | 5.09 |
| Wlogp | 5.99 |
| Mlogp | 3.47 |
| Silicos-it log p | 5.77 |
| Consensus log p | 4.74 |
| Esol log s | -5.97 |
| Esol solubility (mg/ml) | 0.000435 |
| Esol solubility (mol/l) | 0.00000107 |
| Esol class | Moderately |
| Ali log s | -5.98 |
| Ali solubility (mg/ml) | 0.000427 |
| Ali solubility (mol/l) | 0.00000105 |
| Ali class | Moderately |
| Silicos-it logsw | -9.21 |
| Silicos-it solubility (mg/ml) | 0.00000024 |
| Silicos-it solubility (mol/l) | 6.15E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.16 |
| 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 | 3.18 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.079 |
| Logd | 4.18 |
| Logp | 5.631 |
| F (20%) | 0.002 |
| F (30%) | 0.001 |
| Mdck | 1.48E-05 |
| Ppb | 0.9936 |
| Vdss | 1.618 |
| Fu | 0.0102 |
| Cyp1a2-inh | 0.929 |
| Cyp1a2-sub | 0.333 |
| Cyp2c19-inh | 0.813 |
| Cyp2c19-sub | 0.063 |
| Cl | 8.411 |
| T12 | 0.038 |
| H-ht | 0.909 |
| Dili | 0.964 |
| Roa | 0.375 |
| Fdamdd | 0.818 |
| Skinsen | 0.019 |
| Ec | 0.003 |
| Ei | 0.324 |
| Respiratory | 0.134 |
| Bcf | 3.883 |
| Igc50 | 5.028 |
| Lc50 | 6.996 |
| Lc50dm | 6.061 |
| Nr-ar | 0.34 |
| Nr-ar-lbd | 0.878 |
| Nr-ahr | 0.872 |
| Nr-aromatase | 0.899 |
| Nr-er | 0.575 |
| Nr-er-lbd | 0.856 |
| Nr-ppar-gamma | 0.733 |
| Sr-are | 0.938 |
| Sr-atad5 | 0.761 |
| Sr-hse | 0.365 |
| Sr-mmp | 0.905 |
| Sr-p53 | 0.943 |
| Vol | 394.978 |
| Dense | 1.023 |
| Flex | 0.125 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 0.42 |
| Synth | 2.408 |
| Fsp3 | 0.045 |
| Mce-18 | 22 |
| Natural product-likeness | -1.581 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |