| General Information | |
|---|---|
| ZINC ID | ZINC000049112650 |
| Molecular Weight (Da) | 434 |
| SMILES | O=C(N1CCOCC1)N1CCN([C@@H](c2ccccc2)c2ccc(Cl)cc2Cl)CC1 |
| Molecular Formula | C22Cl2N3O2 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 117.155 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 29 |
| LogP | 5 |
| Activity (Ki) in nM | 616.595 |
| Polar Surface Area (PSA) | 36.02 |
| 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 | 1.02540826 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.41 |
| Ilogp | 4.05 |
| Xlogp3 | 3.62 |
| Wlogp | 2.69 |
| Mlogp | 3.45 |
| Silicos-it log p | 3.69 |
| Consensus log p | 3.5 |
| Esol log s | -4.79 |
| Esol solubility (mg/ml) | 0.00705 |
| Esol solubility (mol/l) | 0.0000162 |
| Esol class | Moderately |
| Ali log s | -4.06 |
| Ali solubility (mg/ml) | 0.0375 |
| Ali solubility (mol/l) | 0.0000863 |
| Ali class | Moderately |
| Silicos-it logsw | -6 |
| Silicos-it solubility (mg/ml) | 0.000432 |
| Silicos-it solubility (mol/l) | 0.00000099 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.38 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.54 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.266 |
| Logd | 3.914 |
| Logp | 4.146 |
| F (20%) | 0.01 |
| F (30%) | 0.049 |
| Mdck | 1.66E-05 |
| Ppb | 0.9535 |
| Vdss | 1.147 |
| Fu | 0.0143 |
| Cyp1a2-inh | 0.121 |
| Cyp1a2-sub | 0.199 |
| Cyp2c19-inh | 0.942 |
| Cyp2c19-sub | 0.908 |
| Cl | 7.835 |
| T12 | 0.256 |
| H-ht | 0.965 |
| Dili | 0.689 |
| Roa | 0.201 |
| Fdamdd | 0.184 |
| Skinsen | 0.092 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.1 |
| Bcf | 0.925 |
| Igc50 | 3.407 |
| Lc50 | 4.95 |
| Lc50dm | 3.425 |
| Nr-ar | 0.197 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.092 |
| Nr-aromatase | 0.38 |
| Nr-er | 0.351 |
| Nr-er-lbd | 0.05 |
| Nr-ppar-gamma | 0.004 |
| Sr-are | 0.738 |
| Sr-atad5 | 0.005 |
| Sr-hse | 0.02 |
| Sr-mmp | 0.381 |
| Sr-p53 | 0.569 |
| Vol | 417.38 |
| Dense | 1.038 |
| Flex | 0.2 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 0.728 |
| Synth | 2.66 |
| Fsp3 | 0.409 |
| Mce-18 | 73.839 |
| Natural product-likeness | -1.403 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |