| General Information | |
|---|---|
| ZINC ID | ZINC000028121444 |
| Molecular Weight (Da) | 429 |
| SMILES | Cn1c(C(=O)NN2CCCCC2)nc(-c2ccc(Cl)cc2)c1-c1ccc(Cl)cc1 |
| Molecular Formula | C22Cl2N4O1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 115.803 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 29 |
| LogP | 5.611 |
| Activity (Ki) in nM | 100 |
| Polar Surface Area (PSA) | 50.16 |
| 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 | 0.9409551 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.27 |
| Ilogp | 4.25 |
| Xlogp3 | 5.28 |
| Wlogp | 4.81 |
| Mlogp | 3.93 |
| Silicos-it log p | 4.43 |
| Consensus log p | 4.54 |
| Esol log s | -5.93 |
| Esol solubility (mg/ml) | 0.000502 |
| Esol solubility (mol/l) | 0.00000117 |
| Esol class | Moderately |
| Ali log s | -6.08 |
| Ali solubility (mg/ml) | 0.000354 |
| Ali solubility (mol/l) | 0.00000082 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.68 |
| Silicos-it solubility (mg/ml) | 0.00000891 |
| Silicos-it solubility (mol/l) | 2.07E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.17 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| 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 | 3.27 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.995 |
| Logd | 4.593 |
| Logp | 4.929 |
| F (20%) | 0.002 |
| F (30%) | 0.002 |
| Mdck | - |
| Ppb | 99.05% |
| Vdss | 1.394 |
| Fu | 1.05% |
| Cyp1a2-inh | 0.552 |
| Cyp1a2-sub | 0.868 |
| Cyp2c19-inh | 0.843 |
| Cyp2c19-sub | 0.32 |
| Cl | 8.611 |
| T12 | 0.041 |
| H-ht | 0.758 |
| Dili | 0.953 |
| Roa | 0.56 |
| Fdamdd | 0.449 |
| Skinsen | 0.034 |
| Ec | 0.003 |
| Ei | 0.016 |
| Respiratory | 0.457 |
| Bcf | 2.388 |
| Igc50 | 4.615 |
| Lc50 | 6.05 |
| Lc50dm | 5.944 |
| Nr-ar | 0.004 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.752 |
| Nr-aromatase | 0.804 |
| Nr-er | 0.638 |
| Nr-er-lbd | 0.007 |
| Nr-ppar-gamma | 0.663 |
| Sr-are | 0.8 |
| Sr-atad5 | 0.042 |
| Sr-hse | 0.085 |
| Sr-mmp | 0.887 |
| Sr-p53 | 0.889 |
| Vol | 414.314 |
| Dense | 1.033 |
| Flex | 0.208 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.621 |
| Synth | 2.47 |
| Fsp3 | 0.273 |
| Mce-18 | 51.857 |
| Natural product-likeness | -0.959 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |