| General Information | |
|---|---|
| ZINC ID | ZINC000013611899 |
| Molecular Weight (Da) | 484 |
| SMILES | O=C(NN1CCCCC1)c1nc(-c2ccc(Cl)cc2Cl)n(-c2ccc(Cl)cc2)c1Cl |
| Molecular Formula | C21Cl4N4O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 121.488 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 30 |
| LogP | 6.781 |
| Activity (Ki) in nM | 831.764 |
| Polar Surface Area (PSA) | 50.16 |
| 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 | 0.932 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.24 |
| Ilogp | 4.22 |
| Xlogp3 | 6.87 |
| Wlogp | 5.9 |
| Mlogp | 5.21 |
| Silicos-it log p | 5.18 |
| Consensus log p | 5.48 |
| Esol log s | -7.26 |
| Esol solubility (mg/ml) | 0.0000266 |
| Esol solubility (mol/l) | 0.00000005 |
| Esol class | Poorly sol |
| Ali log s | -7.73 |
| Ali solubility (mg/ml) | 0.00000894 |
| Ali solubility (mol/l) | 1.85E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.47 |
| Silicos-it solubility (mg/ml) | 0.00000163 |
| Silicos-it solubility (mol/l) | 3.37E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.38 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 2 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| 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 | 3.36 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.042 |
| Logd | 4.369 |
| Logp | 5.388 |
| F (20%) | 0.001 |
| F (30%) | 0.01 |
| Mdck | 3.80E-06 |
| Ppb | 0.9991 |
| Vdss | 0.423 |
| Fu | 0.0107 |
| Cyp1a2-inh | 0.399 |
| Cyp1a2-sub | 0.795 |
| Cyp2c19-inh | 0.792 |
| Cyp2c19-sub | 0.6 |
| Cl | 2.504 |
| T12 | 0.03 |
| H-ht | 0.633 |
| Dili | 0.92 |
| Roa | 0.365 |
| Fdamdd | 0.883 |
| Skinsen | 0.036 |
| Ec | 0.003 |
| Ei | 0.014 |
| Respiratory | 0.362 |
| Bcf | 2.958 |
| Igc50 | 5.074 |
| Lc50 | 6.395 |
| Lc50dm | 6.268 |
| Nr-ar | 0.021 |
| Nr-ar-lbd | 0.008 |
| Nr-ahr | 0.863 |
| Nr-aromatase | 0.906 |
| Nr-er | 0.703 |
| Nr-er-lbd | 0.015 |
| Nr-ppar-gamma | 0.564 |
| Sr-are | 0.937 |
| Sr-atad5 | 0.299 |
| Sr-hse | 0.695 |
| Sr-mmp | 0.939 |
| Sr-p53 | 0.935 |
| Vol | 427.44 |
| Dense | 1.128 |
| Flex | 0.208 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 2 |
| Qed | 0.474 |
| Synth | 2.547 |
| Fsp3 | 0.238 |
| Mce-18 | 54.846 |
| Natural product-likeness | -1.364 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |