| General Information | |
|---|---|
| ZINC ID | ZINC000040414006 |
| Molecular Weight (Da) | 507 |
| SMILES | CCCC[C@@H](CC)C(=O)NC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1C |
| Molecular Formula | C25Cl3N3O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 134.495 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 33 |
| LogP | 8.387 |
| Activity (Ki) in nM | 42.658 |
| Polar Surface Area (PSA) | 63.99 |
| 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 | 1.003 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.32 |
| Ilogp | 4.72 |
| Xlogp3 | 8.03 |
| Wlogp | 7.28 |
| Mlogp | 5.61 |
| Silicos-it log p | 7.2 |
| Consensus log p | 6.57 |
| Esol log s | -7.76 |
| Esol solubility (mg/ml) | 0.00000876 |
| Esol solubility (mol/l) | 1.73E-08 |
| Esol class | Poorly sol |
| Ali log s | -9.23 |
| Ali solubility (mg/ml) | 0.0000003 |
| Ali solubility (mol/l) | 5.92E-10 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.88 |
| Silicos-it solubility (mg/ml) | 6.62E-08 |
| Silicos-it solubility (mol/l) | 1.31E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.69 |
| Lipinski number of violations | 2 |
| Ghose number of violations | 3 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| 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 | 3.97 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.315 |
| Logd | 5.719 |
| Logp | 6.949 |
| F (20%) | 0.001 |
| F (30%) | 0.004 |
| Mdck | - |
| Ppb | 99.63% |
| Vdss | 1.388 |
| Fu | 1.58% |
| Cyp1a2-inh | 0.166 |
| Cyp1a2-sub | 0.804 |
| Cyp2c19-inh | 0.845 |
| Cyp2c19-sub | 0.269 |
| Cl | 2.818 |
| T12 | 0.047 |
| H-ht | 0.46 |
| Dili | 0.951 |
| Roa | 0.795 |
| Fdamdd | 0.448 |
| Skinsen | 0.057 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.101 |
| Bcf | 3.11 |
| Igc50 | 5.241 |
| Lc50 | 5.987 |
| Lc50dm | 6.302 |
| Nr-ar | 0.042 |
| Nr-ar-lbd | 0.009 |
| Nr-ahr | 0.768 |
| Nr-aromatase | 0.889 |
| Nr-er | 0.686 |
| Nr-er-lbd | 0.109 |
| Nr-ppar-gamma | 0.932 |
| Sr-are | 0.903 |
| Sr-atad5 | 0.043 |
| Sr-hse | 0.455 |
| Sr-mmp | 0.954 |
| Sr-p53 | 0.949 |
| Vol | 485.126 |
| Dense | 1.041 |
| Flex | 0.526 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 3 |
| Qed | 0.349 |
| Synth | 2.963 |
| Fsp3 | 0.32 |
| Mce-18 | 42 |
| Natural product-likeness | -1.011 |
| Alarm nmr | 0 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |