| General Information | |
|---|---|
| ZINC ID | ZINC000013472877 |
| Molecular Weight (Da) | 424 |
| SMILES | O=C(NN1CCCCC1)c1nn(-c2ccc(Cl)cc2Cl)c2c(Cl)cccc12 |
| Molecular Formula | C19Cl3N4O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 109.23 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 27 |
| LogP | 5.585 |
| Activity (Ki) in nM | 741.31 |
| 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 | 0.97060245 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.26 |
| Ilogp | 3.42 |
| Xlogp3 | 5.8 |
| Wlogp | 4.74 |
| Mlogp | 4.75 |
| Silicos-it log p | 4.01 |
| Consensus log p | 4.54 |
| Esol log s | -6.27 |
| Esol solubility (mg/ml) | 0.000228 |
| Esol solubility (mol/l) | 0.00000053 |
| Esol class | Poorly sol |
| Ali log s | -6.62 |
| Ali solubility (mg/ml) | 0.000101 |
| Ali solubility (mol/l) | 0.00000023 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.08 |
| Silicos-it solubility (mg/ml) | 0.0000356 |
| Silicos-it solubility (mol/l) | 8.39E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.77 |
| 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 | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 2.9 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.945 |
| Logd | 4.337 |
| Logp | 4.732 |
| F (20%) | 0.001 |
| F (30%) | 0.002 |
| Mdck | - |
| Ppb | 98.68% |
| Vdss | 1.016 |
| Fu | 1.40% |
| Cyp1a2-inh | 0.339 |
| Cyp1a2-sub | 0.864 |
| Cyp2c19-inh | 0.875 |
| Cyp2c19-sub | 0.795 |
| Cl | 7.479 |
| T12 | 0.044 |
| H-ht | 0.707 |
| Dili | 0.966 |
| Roa | 0.66 |
| Fdamdd | 0.281 |
| Skinsen | 0.139 |
| Ec | 0.003 |
| Ei | 0.013 |
| Respiratory | 0.766 |
| Bcf | 2 |
| Igc50 | 4.803 |
| Lc50 | 5.873 |
| Lc50dm | 5.378 |
| Nr-ar | 0.039 |
| Nr-ar-lbd | 0.007 |
| Nr-ahr | 0.901 |
| Nr-aromatase | 0.878 |
| Nr-er | 0.667 |
| Nr-er-lbd | 0.033 |
| Nr-ppar-gamma | 0.755 |
| Sr-are | 0.899 |
| Sr-atad5 | 0.209 |
| Sr-hse | 0.691 |
| Sr-mmp | 0.931 |
| Sr-p53 | 0.928 |
| Vol | 380.273 |
| Dense | 1.11 |
| Flex | 0.174 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.636 |
| Synth | 2.474 |
| Fsp3 | 0.263 |
| Mce-18 | 53.167 |
| Natural product-likeness | -1.617 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |