| General Information | |
|---|---|
| ZINC ID | ZINC000038804334 |
| Molecular Weight (Da) | 500 |
| SMILES | O=C(NN1CCCCC1)c1nn(-c2ccc(Cl)cc2Cl)c2c1CCCc1cc([N+](=O)[O-])ccc1-2 |
| Molecular Formula | C24Cl2N5O3 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 133.317 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 34 |
| LogP | 6.482 |
| Activity (Ki) in nM | 63.0957 |
| 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 | 0.897 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.33 |
| Ilogp | 3.91 |
| Xlogp3 | 6.16 |
| Wlogp | 4.99 |
| Mlogp | 4.1 |
| Silicos-it log p | 2.61 |
| Consensus log p | 4.35 |
| Esol log s | -6.86 |
| Esol solubility (mg/ml) | 0.0000686 |
| Esol solubility (mol/l) | 0.00000013 |
| Esol class | Poorly sol |
| Ali log s | -7.96 |
| Ali solubility (mg/ml) | 0.0000055 |
| Ali solubility (mol/l) | 0.00000001 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.43 |
| Silicos-it solubility (mg/ml) | 0.0000185 |
| Silicos-it solubility (mol/l) | 0.00000003 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.98 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 2 |
| 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 | 3.86 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.534 |
| Logd | 4.832 |
| Logp | 5.488 |
| F (20%) | 0.002 |
| F (30%) | 0.002 |
| Mdck | - |
| Ppb | 99.64% |
| Vdss | 2.016 |
| Fu | 0.96% |
| Cyp1a2-inh | 0.145 |
| Cyp1a2-sub | 0.834 |
| Cyp2c19-inh | 0.886 |
| Cyp2c19-sub | 0.528 |
| Cl | 4.852 |
| T12 | 0.025 |
| H-ht | 0.643 |
| Dili | 0.949 |
| Roa | 0.506 |
| Fdamdd | 0.477 |
| Skinsen | 0.326 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.859 |
| Bcf | 1.941 |
| Igc50 | 5.066 |
| Lc50 | 6.391 |
| Lc50dm | 5.841 |
| Nr-ar | 0.032 |
| Nr-ar-lbd | 0.151 |
| Nr-ahr | 0.947 |
| Nr-aromatase | 0.941 |
| Nr-er | 0.727 |
| Nr-er-lbd | 0.409 |
| Nr-ppar-gamma | 0.938 |
| Sr-are | 0.928 |
| Sr-atad5 | 0.224 |
| Sr-hse | 0.684 |
| Sr-mmp | 0.968 |
| Sr-p53 | 0.967 |
| Vol | 466.29 |
| Dense | 1.07 |
| Flex | 0.167 |
| 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 | 0.384 |
| Synth | 2.716 |
| Fsp3 | 0.333 |
| Mce-18 | 70 |
| Natural product-likeness | -1.584 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |