| General Information | |
|---|---|
| ZINC ID | ZINC000084669637 |
| Molecular Weight (Da) | 444 |
| SMILES | CC(C)C(=O)N[C@H]1CCCOc2c1nn(-c1ccccc1Cl)c2-c1ccc(Cl)cc1 |
| Molecular Formula | C23Cl2N3O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 119.69 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 30 |
| LogP | 5.913 |
| Activity (Ki) in nM | 5370.318 |
| 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 | 1.002 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.3 |
| Ilogp | 4.09 |
| Xlogp3 | 5.49 |
| Wlogp | 5.51 |
| Mlogp | 4 |
| Silicos-it log p | 5.04 |
| Consensus log p | 4.83 |
| Esol log s | -6.14 |
| Esol solubility (mg/ml) | 0.00032 |
| Esol solubility (mol/l) | 0.00000071 |
| Esol class | Poorly sol |
| Ali log s | -6.43 |
| Ali solubility (mg/ml) | 0.000166 |
| Ali solubility (mol/l) | 0.00000037 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8 |
| Silicos-it solubility (mg/ml) | 0.00000445 |
| Silicos-it solubility (mol/l) | 0.00000001 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.11 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| 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 | 4.08 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.924 |
| Logd | 4.538 |
| Logp | 5.36 |
| F (20%) | 0.001 |
| F (30%) | 0.002 |
| Mdck | 8.53E-06 |
| Ppb | 0.9712 |
| Vdss | 1.411 |
| Fu | 0.0188 |
| Cyp1a2-inh | 0.421 |
| Cyp1a2-sub | 0.889 |
| Cyp2c19-inh | 0.924 |
| Cyp2c19-sub | 0.47 |
| Cl | 1.558 |
| T12 | 0.05 |
| H-ht | 0.293 |
| Dili | 0.965 |
| Roa | 0.751 |
| Fdamdd | 0.209 |
| Skinsen | 0.031 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.042 |
| Bcf | 2.612 |
| Igc50 | 4.789 |
| Lc50 | 6.477 |
| Lc50dm | 5.833 |
| Nr-ar | 0.014 |
| Nr-ar-lbd | 0.013 |
| Nr-ahr | 0.817 |
| Nr-aromatase | 0.886 |
| Nr-er | 0.691 |
| Nr-er-lbd | 0.423 |
| Nr-ppar-gamma | 0.176 |
| Sr-are | 0.815 |
| Sr-atad5 | 0.686 |
| Sr-hse | 0.518 |
| Sr-mmp | 0.776 |
| Sr-p53 | 0.89 |
| Vol | 429.403 |
| Dense | 1.032 |
| Flex | 0.208 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 0.551 |
| Synth | 2.988 |
| Fsp3 | 0.304 |
| Mce-18 | 75.133 |
| Natural product-likeness | -0.946 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |