| General Information | |
|---|---|
| ZINC ID | ZINC000013472878 |
| Molecular Weight (Da) | 434 |
| SMILES | O=C(NN1CCCCC1)c1nn(-c2ccc(Cl)cc2Cl)c2c([N+](=O)[O-])cccc12 |
| Molecular Formula | C19Cl2N5O3 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 111.749 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 29 |
| LogP | 4.815 |
| Activity (Ki) in nM | 204.174 |
| Polar Surface Area (PSA) | 93.3 |
| 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 | 0.93200707 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.26 |
| Ilogp | 3.42 |
| Xlogp3 | 5 |
| Wlogp | 3.99 |
| Mlogp | 3.35 |
| Silicos-it log p | 1.21 |
| Consensus log p | 3.39 |
| Esol log s | -5.74 |
| Esol solubility (mg/ml) | 0.000799 |
| Esol solubility (mol/l) | 0.00000184 |
| Esol class | Moderately |
| Ali log s | -6.76 |
| Ali solubility (mg/ml) | 0.0000763 |
| Ali solubility (mol/l) | 0.00000017 |
| Ali class | Poorly sol |
| Silicos-it logsw | -5.83 |
| Silicos-it solubility (mg/ml) | 0.000642 |
| Silicos-it solubility (mol/l) | 0.00000148 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.4 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 2 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.13 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.307 |
| Logd | 3.967 |
| Logp | 3.939 |
| F (20%) | 0.001 |
| F (30%) | 0.001 |
| Mdck | - |
| Ppb | 98.68% |
| Vdss | 1.594 |
| Fu | 0.95% |
| Cyp1a2-inh | 0.223 |
| Cyp1a2-sub | 0.713 |
| Cyp2c19-inh | 0.83 |
| Cyp2c19-sub | 0.762 |
| Cl | 6.394 |
| T12 | 0.082 |
| H-ht | 0.432 |
| Dili | 0.966 |
| Roa | 0.264 |
| Fdamdd | 0.286 |
| Skinsen | 0.423 |
| Ec | 0.003 |
| Ei | 0.015 |
| Respiratory | 0.815 |
| Bcf | 1.413 |
| Igc50 | 4.676 |
| Lc50 | 5.885 |
| Lc50dm | 5.194 |
| Nr-ar | 0.044 |
| Nr-ar-lbd | 0.046 |
| Nr-ahr | 0.935 |
| Nr-aromatase | 0.915 |
| Nr-er | 0.655 |
| Nr-er-lbd | 0.153 |
| Nr-ppar-gamma | 0.857 |
| Sr-are | 0.885 |
| Sr-atad5 | 0.183 |
| Sr-hse | 0.543 |
| Sr-mmp | 0.934 |
| Sr-p53 | 0.93 |
| Vol | 391.003 |
| Dense | 1.108 |
| Flex | 0.208 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 6 |
| Surechembl | 0 |
| Nonbiodegradable | 3 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 3 |
| Qed | 0.486 |
| Synth | 2.602 |
| Fsp3 | 0.263 |
| Mce-18 | 55.583 |
| Natural product-likeness | -1.726 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |