| General Information | |
|---|---|
| ZINC ID | ZINC000103263938 |
| Molecular Weight (Da) | 369 |
| SMILES | CCCCCn1nc(OCc2ccc(OC)cc2)c2cc([N+](=O)[O-])ccc21 |
| Molecular Formula | C20N3O4 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 104.848 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 27 |
| LogP | 5.118 |
| Activity (Ki) in nM | 489.779 |
| Polar Surface Area (PSA) | 79.42 |
| 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 | 0.89718818 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.35 |
| Ilogp | 3.18 |
| Xlogp3 | 4.9 |
| Wlogp | 4.57 |
| Mlogp | 2.91 |
| Silicos-it log p | 2.26 |
| Consensus log p | 3.56 |
| Esol log s | -5.03 |
| Esol solubility (mg/ml) | 0.00341 |
| Esol solubility (mol/l) | 0.00000924 |
| Esol class | Moderately |
| Ali log s | -6.36 |
| Ali solubility (mg/ml) | 0.000161 |
| Ali solubility (mol/l) | 0.00000043 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.21 |
| Silicos-it solubility (mg/ml) | 0.000228 |
| Silicos-it solubility (mol/l) | 0.00000061 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.07 |
| 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 | 3 |
| Synthetic accessibility | 3.12 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.78 |
| Logd | 4.735 |
| Logp | 5.178 |
| F (20%) | 0.003 |
| F (30%) | 0.003 |
| Mdck | 2.15E-05 |
| Ppb | 0.9831 |
| Vdss | 1.325 |
| Fu | 0.0147 |
| Cyp1a2-inh | 0.678 |
| Cyp1a2-sub | 0.837 |
| Cyp2c19-inh | 0.87 |
| Cyp2c19-sub | 0.136 |
| Cl | 11.045 |
| T12 | 0.047 |
| H-ht | 0.15 |
| Dili | 0.934 |
| Roa | 0.095 |
| Fdamdd | 0.382 |
| Skinsen | 0.888 |
| Ec | 0.003 |
| Ei | 0.101 |
| Respiratory | 0.873 |
| Bcf | 2.427 |
| Igc50 | 5.063 |
| Lc50 | 6.852 |
| Lc50dm | 6.327 |
| Nr-ar | 0.485 |
| Nr-ar-lbd | 0.06 |
| Nr-ahr | 0.385 |
| Nr-aromatase | 0.804 |
| Nr-er | 0.537 |
| Nr-er-lbd | 0.68 |
| Nr-ppar-gamma | 0.01 |
| Sr-are | 0.671 |
| Sr-atad5 | 0.109 |
| Sr-hse | 0.107 |
| Sr-mmp | 0.821 |
| Sr-p53 | 0.805 |
| Vol | 375.866 |
| Dense | 0.982 |
| Flex | 0.529 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 5 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 3 |
| Qed | 0.31 |
| Synth | 2.23 |
| Fsp3 | 0.35 |
| Mce-18 | 17 |
| Natural product-likeness | -1.322 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |