| General Information | |
|---|---|
| ZINC ID | ZINC000084655011 |
| Molecular Weight (Da) | 536 |
| SMILES | CCOC(=O)N1CCC[C@@H](NC(=O)c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)C1 |
| Molecular Formula | C25Cl3N4O3 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 138.491 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 35 |
| LogP | 7.053 |
| Activity (Ki) in nM | 17.378 |
| Polar Surface Area (PSA) | 76.46 |
| 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 | 1.061 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.32 |
| Ilogp | 5.09 |
| Xlogp3 | 6.23 |
| Wlogp | 5.78 |
| Mlogp | 4.41 |
| Silicos-it log p | 5.06 |
| Consensus log p | 5.31 |
| Esol log s | -6.92 |
| Esol solubility (mg/ml) | 0.0000646 |
| Esol solubility (mol/l) | 0.00000012 |
| Esol class | Poorly sol |
| Ali log s | -7.62 |
| Ali solubility (mg/ml) | 0.0000128 |
| Ali solubility (mol/l) | 2.39E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.43 |
| Silicos-it solubility (mg/ml) | 0.00000197 |
| Silicos-it solubility (mol/l) | 3.68E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.15 |
| Lipinski number of violations | 2 |
| Ghose number of violations | 3 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.17 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 4.12 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.954 |
| Logd | 4.813 |
| Logp | 6.145 |
| F (20%) | 0.001 |
| F (30%) | 0.001 |
| Mdck | - |
| Ppb | 99.09% |
| Vdss | 1.27 |
| Fu | 2.19% |
| Cyp1a2-inh | 0.137 |
| Cyp1a2-sub | 0.417 |
| Cyp2c19-inh | 0.898 |
| Cyp2c19-sub | 0.18 |
| Cl | 2.61 |
| T12 | 0.018 |
| H-ht | 0.935 |
| Dili | 0.956 |
| Roa | 0.75 |
| Fdamdd | 0.564 |
| Skinsen | 0.125 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.081 |
| Bcf | 2.311 |
| Igc50 | 5.005 |
| Lc50 | 6.076 |
| Lc50dm | 6.034 |
| Nr-ar | 0.126 |
| Nr-ar-lbd | 0.066 |
| Nr-ahr | 0.895 |
| Nr-aromatase | 0.879 |
| Nr-er | 0.62 |
| Nr-er-lbd | 0.063 |
| Nr-ppar-gamma | 0.578 |
| Sr-are | 0.886 |
| Sr-atad5 | 0.208 |
| Sr-hse | 0.731 |
| Sr-mmp | 0.882 |
| Sr-p53 | 0.966 |
| Vol | 496.357 |
| Dense | 1.076 |
| Flex | 0.32 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 2 |
| Genotoxic carcinogenicity mutagenicity | 2 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.425 |
| Synth | 2.909 |
| Fsp3 | 0.32 |
| Mce-18 | 82.576 |
| Natural product-likeness | -1.587 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |