| General Information | |
|---|---|
| ZINC ID | ZINC000040937430 |
| Molecular Weight (Da) | 480 |
| SMILES | CCCC(=O)NCNC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1C |
| Molecular Formula | C22Cl3N4O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 123.652 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 31 |
| LogP | 5.947 |
| Activity (Ki) in nM | 912.011 |
| Polar Surface Area (PSA) | 76.02 |
| 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 | 0.91382324 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.23 |
| Ilogp | 4.13 |
| Xlogp3 | 5.65 |
| Wlogp | 5.41 |
| Mlogp | 4.2 |
| Silicos-it log p | 5.38 |
| Consensus log p | 4.95 |
| Esol log s | -6.19 |
| Esol solubility (mg/ml) | 0.000313 |
| Esol solubility (mol/l) | 0.00000065 |
| Esol class | Poorly sol |
| Ali log s | -7.01 |
| Ali solubility (mg/ml) | 0.0000468 |
| Ali solubility (mol/l) | 9.76E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.13 |
| Silicos-it solubility (mg/ml) | 0.00000035 |
| Silicos-it solubility (mol/l) | 7.48E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.22 |
| Lipinski number of violations | 1 |
| 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 | 1 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 3.36 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.912 |
| Logd | 4.256 |
| Logp | 4.871 |
| F (20%) | 0.001 |
| F (30%) | 0.002 |
| Mdck | - |
| Ppb | 98.95% |
| Vdss | 1.373 |
| Fu | 2.09% |
| Cyp1a2-inh | 0.323 |
| Cyp1a2-sub | 0.472 |
| Cyp2c19-inh | 0.92 |
| Cyp2c19-sub | 0.734 |
| Cl | 8.178 |
| T12 | 0.12 |
| H-ht | 0.42 |
| Dili | 0.816 |
| Roa | 0.135 |
| Fdamdd | 0.529 |
| Skinsen | 0.297 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.05 |
| Bcf | 1.685 |
| Igc50 | 4.769 |
| Lc50 | 5.649 |
| Lc50dm | 5.586 |
| Nr-ar | 0.003 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.63 |
| Nr-aromatase | 0.018 |
| Nr-er | 0.407 |
| Nr-er-lbd | 0.004 |
| Nr-ppar-gamma | 0.009 |
| Sr-are | 0.783 |
| Sr-atad5 | 0.04 |
| Sr-hse | 0.009 |
| Sr-mmp | 0.494 |
| Sr-p53 | 0.663 |
| Vol | 444.235 |
| Dense | 1.076 |
| Flex | 0.474 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 1 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.445 |
| Synth | 2.475 |
| Fsp3 | 0.227 |
| Mce-18 | 20 |
| Natural product-likeness | -1.203 |
| Alarm nmr | 0 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |