| General Information | |
|---|---|
| ZINC ID | ZINC000049070901 |
| Molecular Weight (Da) | 447 |
| SMILES | O=C(NN1CCCCC1)N1CCN([C@@H](c2ccccc2)c2ccc(Cl)cc2Cl)CC1 |
| Molecular Formula | C23Cl2N4O1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 123.522 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 30 |
| LogP | 5.809 |
| Activity (Ki) in nM | 1.2023 |
| Polar Surface Area (PSA) | 38.82 |
| 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 | 1.022 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.43 |
| Ilogp | 4.07 |
| Xlogp3 | 4.89 |
| Wlogp | 3.34 |
| Mlogp | 4.47 |
| Silicos-it log p | 3.54 |
| Consensus log p | 4.06 |
| Esol log s | -5.59 |
| Esol solubility (mg/ml) | 0.00114 |
| Esol solubility (mol/l) | 0.00000254 |
| Esol class | Moderately |
| Ali log s | -5.44 |
| Ali solubility (mg/ml) | 0.00162 |
| Ali solubility (mol/l) | 0.00000362 |
| Ali class | Moderately |
| Silicos-it logsw | -6.58 |
| Silicos-it solubility (mg/ml) | 0.000118 |
| Silicos-it solubility (mol/l) | 0.00000026 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.56 |
| 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 | 3.78 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.602 |
| Logd | 4.288 |
| Logp | 4.29 |
| F (20%) | 0.006 |
| F (30%) | 0.007 |
| Mdck | - |
| Ppb | 96.71% |
| Vdss | 0.965 |
| Fu | 3.98% |
| Cyp1a2-inh | 0.053 |
| Cyp1a2-sub | 0.381 |
| Cyp2c19-inh | 0.748 |
| Cyp2c19-sub | 0.937 |
| Cl | 8.04 |
| T12 | 0.03 |
| H-ht | 0.966 |
| Dili | 0.82 |
| Roa | 0.648 |
| Fdamdd | 0.604 |
| Skinsen | 0.054 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.916 |
| Bcf | 0.843 |
| Igc50 | 4.001 |
| Lc50 | 5.708 |
| Lc50dm | 3.635 |
| Nr-ar | 0.094 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.662 |
| Nr-aromatase | 0.06 |
| Nr-er | 0.424 |
| Nr-er-lbd | 0.034 |
| Nr-ppar-gamma | 0.005 |
| Sr-are | 0.594 |
| Sr-atad5 | 0.005 |
| Sr-hse | 0.009 |
| Sr-mmp | 0.504 |
| Sr-p53 | 0.783 |
| Vol | 436.882 |
| Dense | 1.021 |
| Flex | 0.24 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.731 |
| Synth | 2.819 |
| Fsp3 | 0.435 |
| Mce-18 | 74.455 |
| Natural product-likeness | -1.361 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |