| General Information | |
|---|---|
| ZINC ID | ZINC000049066980 |
| Molecular Weight (Da) | 432 |
| SMILES | O=C(N1CCCCC1)N1CCN([C@@H](c2ccccc2)c2ccc(Cl)cc2Cl)CC1 |
| Molecular Formula | C23Cl2N3O1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 120.222 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 29 |
| LogP | 6.229 |
| Activity (Ki) in nM | 56.2341 |
| Polar Surface Area (PSA) | 26.79 |
| 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 | 1.135 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.43 |
| Ilogp | 4.31 |
| Xlogp3 | 4.84 |
| Wlogp | 3.84 |
| Mlogp | 4.49 |
| Silicos-it log p | 4.33 |
| Consensus log p | 4.36 |
| Esol log s | -5.55 |
| Esol solubility (mg/ml) | 0.00123 |
| Esol solubility (mol/l) | 0.00000284 |
| Esol class | Moderately |
| Ali log s | -5.14 |
| Ali solubility (mg/ml) | 0.00316 |
| Ali solubility (mol/l) | 0.00000731 |
| Ali class | Moderately |
| Silicos-it logsw | -6.54 |
| Silicos-it solubility (mg/ml) | 0.000124 |
| Silicos-it solubility (mol/l) | 0.00000028 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.5 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| 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 | 3.44 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.007 |
| Logd | 4.379 |
| Logp | 5.172 |
| F (20%) | 0.007 |
| F (30%) | 0.015 |
| Mdck | - |
| Ppb | 96.84% |
| Vdss | 1.126 |
| Fu | 1.22% |
| Cyp1a2-inh | 0.265 |
| Cyp1a2-sub | 0.861 |
| Cyp2c19-inh | 0.919 |
| Cyp2c19-sub | 0.916 |
| Cl | 5.971 |
| T12 | 0.09 |
| H-ht | 0.967 |
| Dili | 0.857 |
| Roa | 0.221 |
| Fdamdd | 0.558 |
| Skinsen | 0.101 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.756 |
| Bcf | 1.76 |
| Igc50 | 4.552 |
| Lc50 | 5.882 |
| Lc50dm | 3.661 |
| Nr-ar | 0.462 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.103 |
| Nr-aromatase | 0.775 |
| Nr-er | 0.343 |
| Nr-er-lbd | 0.032 |
| Nr-ppar-gamma | 0.004 |
| Sr-are | 0.722 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.42 |
| Sr-mmp | 0.556 |
| Sr-p53 | 0.695 |
| Vol | 425.886 |
| Dense | 1.012 |
| Flex | 0.2 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.658 |
| Synth | 2.597 |
| Fsp3 | 0.435 |
| Mce-18 | 74.455 |
| Natural product-likeness | -1.21 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |