| General Information | |
|---|---|
| ZINC ID | ZINC000084707029 |
| Molecular Weight (Da) | 432 |
| SMILES | COC(=O)N[C@H]1CCCOc2c1nn(-c1ccccc1Cl)c2-c1ccc(Cl)cc1 |
| Molecular Formula | C21H19Cl2N3O3 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 112.112 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 29 |
| LogP | 5.622 |
| Activity (Ki) in nM | 0.2512 |
| 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 | 1.033 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.24 |
| Ilogp | 3.85 |
| Xlogp3 | 4.86 |
| Wlogp | 5.09 |
| Mlogp | 3.58 |
| Silicos-it log p | 3.96 |
| Consensus log p | 4.27 |
| Esol log s | -5.69 |
| Esol solubility (mg/ml) | 0.000891 |
| Esol solubility (mol/l) | 0.00000206 |
| Esol class | Moderately |
| Ali log s | -5.97 |
| Ali solubility (mg/ml) | 0.000466 |
| Ali solubility (mol/l) | 0.00000108 |
| Ali class | Moderately |
| Silicos-it logsw | -7.32 |
| Silicos-it solubility (mg/ml) | 0.0000209 |
| Silicos-it solubility (mol/l) | 4.83E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.49 |
| 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 | 3.94 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.781 |
| Logd | 4.306 |
| Logp | 4.824 |
| F (20%) | 0.001 |
| F (30%) | 0.001 |
| Mdck | - |
| Ppb | 96.38% |
| Vdss | 0.828 |
| Fu | 3.04% |
| Cyp1a2-inh | 0.787 |
| Cyp1a2-sub | 0.866 |
| Cyp2c19-inh | 0.948 |
| Cyp2c19-sub | 0.206 |
| Cl | 3.244 |
| T12 | 0.059 |
| H-ht | 0.307 |
| Dili | 0.97 |
| Roa | 0.583 |
| Fdamdd | 0.576 |
| Skinsen | 0.061 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.068 |
| Bcf | 1.806 |
| Igc50 | 4.814 |
| Lc50 | 6.408 |
| Lc50dm | 6.293 |
| Nr-ar | 0.021 |
| Nr-ar-lbd | 0.13 |
| Nr-ahr | 0.913 |
| Nr-aromatase | 0.865 |
| Nr-er | 0.788 |
| Nr-er-lbd | 0.431 |
| Nr-ppar-gamma | 0.469 |
| Sr-are | 0.862 |
| Sr-atad5 | 0.876 |
| Sr-hse | 0.617 |
| Sr-mmp | 0.789 |
| Sr-p53 | 0.943 |
| Vol | 403.601 |
| Dense | 1.068 |
| Flex | 0.208 |
| 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 | 0.601 |
| Synth | 2.975 |
| Fsp3 | 0.238 |
| Mce-18 | 72.769 |
| Natural product-likeness | -0.987 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |