| General Information | |
|---|---|
| ZINC ID | ZINC000084670454 |
| Molecular Weight (Da) | 458 |
| SMILES | CC(C)C(=O)N(C)[C@@H]1CCCOc2c1nn(-c1ccccc1Cl)c2-c1ccc(Cl)cc1 |
| Molecular Formula | C24Cl2N3O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 124.586 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 31 |
| LogP | 6.119 |
| Activity (Ki) in nM | 8709.636 |
| Polar Surface Area (PSA) | 47.36 |
| 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 | 1.012 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.33 |
| Ilogp | 4.18 |
| Xlogp3 | 5.68 |
| Wlogp | 5.85 |
| Mlogp | 4.21 |
| Silicos-it log p | 4.99 |
| Consensus log p | 4.98 |
| Esol log s | -6.34 |
| Esol solubility (mg/ml) | 0.000211 |
| Esol solubility (mol/l) | 0.00000046 |
| Esol class | Poorly sol |
| Ali log s | -6.44 |
| Ali solubility (mg/ml) | 0.000166 |
| Ali solubility (mol/l) | 0.00000036 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.66 |
| Silicos-it solubility (mg/ml) | 0.0000101 |
| Silicos-it solubility (mol/l) | 0.00000002 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.06 |
| Lipinski number of violations | 1 |
| 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 | 4.19 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.316 |
| Logd | 4.518 |
| Logp | 5.409 |
| F (20%) | 0.001 |
| F (30%) | 0.018 |
| Mdck | 9.31E-06 |
| Ppb | 0.9664 |
| Vdss | 1.141 |
| Fu | 0.021 |
| Cyp1a2-inh | 0.357 |
| Cyp1a2-sub | 0.934 |
| Cyp2c19-inh | 0.901 |
| Cyp2c19-sub | 0.857 |
| Cl | 2.498 |
| T12 | 0.036 |
| H-ht | 0.132 |
| Dili | 0.972 |
| Roa | 0.834 |
| Fdamdd | 0.346 |
| Skinsen | 0.03 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.114 |
| Bcf | 3.334 |
| Igc50 | 5.008 |
| Lc50 | 6.481 |
| Lc50dm | 5.96 |
| Nr-ar | 0.017 |
| Nr-ar-lbd | 0.009 |
| Nr-ahr | 0.533 |
| Nr-aromatase | 0.87 |
| Nr-er | 0.775 |
| Nr-er-lbd | 0.631 |
| Nr-ppar-gamma | 0.015 |
| Sr-are | 0.858 |
| Sr-atad5 | 0.237 |
| Sr-hse | 0.128 |
| Sr-mmp | 0.796 |
| Sr-p53 | 0.862 |
| Vol | 446.699 |
| Dense | 1.023 |
| Flex | 0.208 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 3 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 0.47 |
| Synth | 3.163 |
| Fsp3 | 0.333 |
| Mce-18 | 78 |
| Natural product-likeness | -0.999 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |