| General Information | |
|---|---|
| ZINC ID | ZINC000013679570 |
| Molecular Weight (Da) | 474 |
| SMILES | Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccccc1[N+](=O)[O-] |
| Molecular Formula | C22Cl2N5O3 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 125.477 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 32 |
| LogP | 5.911 |
| Activity (Ki) in nM | 691.831 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 0.98514288 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.27 |
| Ilogp | 3.75 |
| Xlogp3 | 5.69 |
| Wlogp | 4.81 |
| Mlogp | 3.69 |
| Silicos-it log p | 2.26 |
| Consensus log p | 4.04 |
| Esol log s | -6.36 |
| Esol solubility (mg/ml) | 0.000206 |
| Esol solubility (mol/l) | 0.00000043 |
| Esol class | Poorly sol |
| Ali log s | -7.47 |
| Ali solubility (mg/ml) | 0.000016 |
| Ali solubility (mol/l) | 3.38E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.02 |
| Silicos-it solubility (mg/ml) | 0.0000455 |
| Silicos-it solubility (mol/l) | 9.59E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.15 |
| Lipinski number of violations | 0 |
| 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 | 2 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.65 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.873 |
| Logd | 4.416 |
| Logp | 4.494 |
| F (20%) | 0.001 |
| F (30%) | 0.001 |
| Mdck | 1.39E-05 |
| Ppb | 0.9953 |
| Vdss | 1.563 |
| Fu | 0.0094 |
| Cyp1a2-inh | 0.121 |
| Cyp1a2-sub | 0.846 |
| Cyp2c19-inh | 0.868 |
| Cyp2c19-sub | 0.79 |
| Cl | 6.368 |
| T12 | 0.043 |
| H-ht | 0.546 |
| Dili | 0.961 |
| Roa | 0.212 |
| Fdamdd | 0.37 |
| Skinsen | 0.263 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.836 |
| Bcf | 2.221 |
| Igc50 | 4.891 |
| Lc50 | 6.326 |
| Lc50dm | 5.738 |
| Nr-ar | 0.037 |
| Nr-ar-lbd | 0.063 |
| Nr-ahr | 0.942 |
| Nr-aromatase | 0.921 |
| Nr-er | 0.765 |
| Nr-er-lbd | 0.215 |
| Nr-ppar-gamma | 0.781 |
| Sr-are | 0.887 |
| Sr-atad5 | 0.266 |
| Sr-hse | 0.416 |
| Sr-mmp | 0.939 |
| Sr-p53 | 0.94 |
| Vol | 440.254 |
| Dense | 1.075 |
| Flex | 0.24 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 6 |
| Surechembl | 0 |
| Nonbiodegradable | 3 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 3 |
| Qed | 0.406 |
| Synth | 2.634 |
| Fsp3 | 0.273 |
| Mce-18 | 56.571 |
| Natural product-likeness | -1.501 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |