| General Information | |
|---|---|
| ZINC ID | ZINC000299835235 |
| Molecular Weight (Da) | 403 |
| SMILES | O=C(Nc1ccc([N+](=O)[O-])cc1)Nc1cccc(-c2cccc(N3CCCC3)n2)c1 |
| Molecular Formula | C22N5O3 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 118.267 |
| HBA | 2 |
| HBD | 2 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 30 |
| LogP | 5.323 |
| Activity (Ki) in nM | 100 |
| Polar Surface Area (PSA) | 100.4 |
| 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 | 0.81622076 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.18 |
| Ilogp | 2.85 |
| Xlogp3 | 3.85 |
| Wlogp | 4.14 |
| Mlogp | 2.55 |
| Silicos-it log p | 0.97 |
| Consensus log p | 2.87 |
| Esol log s | -4.75 |
| Esol solubility (mg/ml) | 0.00719 |
| Esol solubility (mol/l) | 0.0000178 |
| Esol class | Moderately |
| Ali log s | -5.71 |
| Ali solubility (mg/ml) | 0.000785 |
| Ali solubility (mol/l) | 0.00000195 |
| Ali class | Moderately |
| Silicos-it logsw | -6.86 |
| Silicos-it solubility (mg/ml) | 0.0000563 |
| Silicos-it solubility (mol/l) | 0.00000014 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.03 |
| 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 | 3.09 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.286 |
| Logd | 4.394 |
| Logp | 5.402 |
| F (20%) | 0.001 |
| F (30%) | 0.004 |
| Mdck | - |
| Ppb | 98.74% |
| Vdss | 0.588 |
| Fu | 1.09% |
| Cyp1a2-inh | 0.465 |
| Cyp1a2-sub | 0.146 |
| Cyp2c19-inh | 0.683 |
| Cyp2c19-sub | 0.061 |
| Cl | 4.027 |
| T12 | 0.139 |
| H-ht | 0.163 |
| Dili | 0.914 |
| Roa | 0.409 |
| Fdamdd | 0.336 |
| Skinsen | 0.836 |
| Ec | 0.003 |
| Ei | 0.159 |
| Respiratory | 0.926 |
| Bcf | 1.747 |
| Igc50 | 4.906 |
| Lc50 | 5.67 |
| Lc50dm | 7.144 |
| Nr-ar | 0.454 |
| Nr-ar-lbd | 0.018 |
| Nr-ahr | 0.95 |
| Nr-aromatase | 0.099 |
| Nr-er | 0.799 |
| Nr-er-lbd | 0.016 |
| Nr-ppar-gamma | 0.176 |
| Sr-are | 0.891 |
| Sr-atad5 | 0.587 |
| Sr-hse | 0.009 |
| Sr-mmp | 0.957 |
| Sr-p53 | 0.757 |
| Vol | 407.196 |
| Dense | 0.99 |
| Flex | 0.28 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 6 |
| Surechembl | 0 |
| Nonbiodegradable | 3 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | - |
| Toxicophores | 3 |
| Qed | 0.466 |
| Synth | 2.093 |
| Fsp3 | 0.182 |
| Mce-18 | 48.462 |
| Natural product-likeness | -1.947 |
| Alarm nmr | 3 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |