| General Information | |
|---|---|
| ZINC ID | ZINC000084668569 |
| Molecular Weight (Da) | 416 |
| SMILES | CC(=O)N[C@H]1CCCOc2c1nn(-c1ccccc1Cl)c2-c1ccc(Cl)cc1 |
| Molecular Formula | C21Cl2N3O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 110.488 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 28 |
| LogP | 4.784 |
| Activity (Ki) in nM | 0.7586 |
| Polar Surface Area (PSA) | 56.15 |
| 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 | 0.963 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.24 |
| Ilogp | 3.54 |
| Xlogp3 | 4.45 |
| Wlogp | 4.87 |
| Mlogp | 3.58 |
| Silicos-it log p | 4.43 |
| Consensus log p | 4.18 |
| Esol log s | -5.41 |
| Esol solubility (mg/ml) | 0.00162 |
| Esol solubility (mol/l) | 0.00000389 |
| Esol class | Moderately |
| Ali log s | -5.35 |
| Ali solubility (mg/ml) | 0.00187 |
| Ali solubility (mol/l) | 0.00000449 |
| Ali class | Moderately |
| Silicos-it logsw | -7.59 |
| Silicos-it solubility (mg/ml) | 0.0000107 |
| Silicos-it solubility (mol/l) | 2.57E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.68 |
| 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 | 3.86 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.422 |
| Logd | 3.812 |
| Logp | 4.448 |
| F (20%) | 0.001 |
| F (30%) | 0.002 |
| Mdck | - |
| Ppb | 96.33% |
| Vdss | 1.184 |
| Fu | 2.99% |
| Cyp1a2-inh | 0.677 |
| Cyp1a2-sub | 0.841 |
| Cyp2c19-inh | 0.953 |
| Cyp2c19-sub | 0.325 |
| Cl | 1.498 |
| T12 | 0.086 |
| H-ht | 0.701 |
| Dili | 0.965 |
| Roa | 0.202 |
| Fdamdd | 0.646 |
| Skinsen | 0.052 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.056 |
| Bcf | 1.69 |
| Igc50 | 4.471 |
| Lc50 | 6.273 |
| Lc50dm | 5.162 |
| Nr-ar | 0.012 |
| Nr-ar-lbd | 0.024 |
| Nr-ahr | 0.889 |
| Nr-aromatase | 0.904 |
| Nr-er | 0.647 |
| Nr-er-lbd | 0.012 |
| Nr-ppar-gamma | 0.814 |
| Sr-are | 0.874 |
| Sr-atad5 | 0.817 |
| Sr-hse | 0.405 |
| Sr-mmp | 0.75 |
| Sr-p53 | 0.923 |
| Vol | 394.811 |
| Dense | 1.051 |
| Flex | 0.167 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.639 |
| Synth | 2.934 |
| Fsp3 | 0.238 |
| Mce-18 | 72.769 |
| Natural product-likeness | -0.937 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |