| General Information | |
|---|---|
| ZINC ID | ZINC000072123481 |
| Molecular Weight (Da) | 495 |
| SMILES | CCCCCN1C(=O)/C(=NNC(=O)CN(C)c2ccc([N+](=O)[O-])c3nonc23)c2ccc(OC)cc21 |
| Molecular Formula | C23N7O6 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 129.355 |
| HBA | 7 |
| HBD | 1 |
| Rotatable Bonds | 10 |
| Heavy Atoms | 36 |
| LogP | 3.344 |
| Activity (Ki) in nM | 389.045 |
| Polar Surface Area (PSA) | 156.3 |
| 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 | 0.8214215 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.35 |
| Ilogp | 3.34 |
| Xlogp3 | 3.94 |
| Wlogp | 2.25 |
| Mlogp | 1.04 |
| Silicos-it log p | 0.66 |
| Consensus log p | 2.25 |
| Esol log s | -4.98 |
| Esol solubility (mg/ml) | 5.23E-03 |
| Esol solubility (mol/l) | 1.06E-05 |
| Esol class | Moderately |
| Ali log s | -6.98 |
| Ali solubility (mg/ml) | 5.21E-05 |
| Ali solubility (mol/l) | 1.05E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.34 |
| Silicos-it solubility (mg/ml) | 2.28E-04 |
| Silicos-it solubility (mol/l) | 4.59E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.53 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 2 |
| Veber number of violations | 2 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 1 |
| Brenk number of alerts | 3 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 4.03 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.721 |
| Logd | 3.663 |
| Logp | 4.486 |
| F (20%) | 0.013 |
| F (30%) | 0.144 |
| Mdck | 1.93E-05 |
| Ppb | 1.003 |
| Vdss | 0.307 |
| Fu | 0.0145 |
| Cyp1a2-inh | 0.616 |
| Cyp1a2-sub | 0.868 |
| Cyp2c19-inh | 0.93 |
| Cyp2c19-sub | 0.599 |
| Cl | 2.335 |
| T12 | 0.276 |
| H-ht | 0.87 |
| Dili | 0.988 |
| Roa | 0.016 |
| Fdamdd | 0.92 |
| Skinsen | 0.51 |
| Ec | 0.003 |
| Ei | 0.026 |
| Respiratory | 0.668 |
| Bcf | 1.183 |
| Igc50 | 4.486 |
| Lc50 | 6.423 |
| Lc50dm | 5.208 |
| Nr-ar | 0 |
| Nr-ar-lbd | 0.02 |
| Nr-ahr | 0.995 |
| Nr-aromatase | 0.007 |
| Nr-er | 0.654 |
| Nr-er-lbd | 0.026 |
| Nr-ppar-gamma | 0.018 |
| Sr-are | 0.91 |
| Sr-atad5 | 0.655 |
| Sr-hse | 0.048 |
| Sr-mmp | 0.924 |
| Sr-p53 | 0.096 |
| Vol | 472.856 |
| Dense | 1.047 |
| Flex | 23 |
| Nstereo | 0.478 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 10 |
| Nonbiodegradable | 1 |
| Skin sensitization | 3 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 5 |
| Synth | 0.142 |
| Fsp3 | 3.339 |
| Mce-18 | 0.348 |
| Natural product-likeness | 25 |
| Alarm nmr | -1.229 |
| Bms | 5 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Rejected |