| General Information | |
|---|---|
| ZINC ID | ZINC000084653531 |
| Molecular Weight (Da) | 460 |
| SMILES | CC(C)OC(=O)N[C@@H]1CCCOc2c1nn(-c1ccccc1Cl)c2-c1ccc(Cl)cc1 |
| Molecular Formula | C23H23Cl2N3O3 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 121.278 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 31 |
| LogP | 6.348 |
| Activity (Ki) in nM | 0.1202 |
| Polar Surface Area (PSA) | 65.38 |
| 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 | 1.014 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.3 |
| Ilogp | 4.17 |
| Xlogp3 | 5.66 |
| Wlogp | 5.87 |
| Mlogp | 4 |
| Silicos-it log p | 4.58 |
| Consensus log p | 4.86 |
| Esol log s | -6.27 |
| Esol solubility (mg/ml) | 0.000247 |
| Esol solubility (mol/l) | 0.00000053 |
| Esol class | Poorly sol |
| Ali log s | -6.8 |
| Ali solubility (mg/ml) | 0.0000734 |
| Ali solubility (mol/l) | 0.00000015 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.72 |
| Silicos-it solubility (mg/ml) | 0.00000871 |
| Silicos-it solubility (mol/l) | 1.89E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.09 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| 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 | 4.2 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.087 |
| Logd | 4.769 |
| Logp | 5.339 |
| F (20%) | 0.001 |
| F (30%) | 0.001 |
| Mdck | - |
| Ppb | 97.37% |
| Vdss | 1.519 |
| Fu | 2.37% |
| Cyp1a2-inh | 0.421 |
| Cyp1a2-sub | 0.309 |
| Cyp2c19-inh | 0.918 |
| Cyp2c19-sub | 0.088 |
| Cl | 3.284 |
| T12 | 0.054 |
| H-ht | 0.246 |
| Dili | 0.975 |
| Roa | 0.626 |
| Fdamdd | 0.336 |
| Skinsen | 0.048 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.05 |
| Bcf | 2.079 |
| Igc50 | 4.88 |
| Lc50 | 6.227 |
| Lc50dm | 6.045 |
| Nr-ar | 0.009 |
| Nr-ar-lbd | 0.098 |
| Nr-ahr | 0.898 |
| Nr-aromatase | 0.878 |
| Nr-er | 0.773 |
| Nr-er-lbd | 0.555 |
| Nr-ppar-gamma | 0.164 |
| Sr-are | 0.865 |
| Sr-atad5 | 0.707 |
| Sr-hse | 0.653 |
| Sr-mmp | 0.818 |
| Sr-p53 | 0.91 |
| Vol | 438.193 |
| Dense | 1.048 |
| Flex | 0.25 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.504 |
| Synth | 3.061 |
| Fsp3 | 0.304 |
| Mce-18 | 75.133 |
| Natural product-likeness | -0.977 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |