| General Information | |
|---|---|
| ZINC ID | ZINC000072316605 |
| Molecular Weight (Da) | 319 |
| SMILES | CCCCCOc1nn(CCCCC)c2ccc([N+](=O)[O-])cc12 |
| Molecular Formula | C17N3O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 92.246 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 10 |
| Heavy Atoms | 23 |
| LogP | 5.336 |
| Activity (Ki) in nM | 1288.25 |
| Polar Surface Area (PSA) | 70.19 |
| 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 | 0.63468551 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.59 |
| Ilogp | 3.41 |
| Xlogp3 | 5.22 |
| Wlogp | 4.7 |
| Mlogp | 2.97 |
| Silicos-it log p | 2.23 |
| Consensus log p | 3.71 |
| Esol log s | -4.74 |
| Esol solubility (mg/ml) | 0.00583 |
| Esol solubility (mol/l) | 0.0000183 |
| Esol class | Moderately |
| Ali log s | -6.5 |
| Ali solubility (mg/ml) | 0.000101 |
| Ali solubility (mol/l) | 0.00000031 |
| Ali class | Poorly sol |
| Silicos-it logsw | -5.2 |
| Silicos-it solubility (mg/ml) | 0.00202 |
| Silicos-it solubility (mol/l) | 0.00000634 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.54 |
| 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 | 3.1 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.693 |
| Logd | 4.983 |
| Logp | 5.68 |
| F (20%) | 0.04 |
| F (30%) | 0.011 |
| Mdck | - |
| Ppb | 97.85% |
| Vdss | 2.371 |
| Fu | 2.52% |
| Cyp1a2-inh | 0.783 |
| Cyp1a2-sub | 0.406 |
| Cyp2c19-inh | 0.845 |
| Cyp2c19-sub | 0.13 |
| Cl | 10.066 |
| T12 | 0.036 |
| H-ht | 0.101 |
| Dili | 0.862 |
| Roa | 0.096 |
| Fdamdd | 0.137 |
| Skinsen | 0.914 |
| Ec | 0.004 |
| Ei | 0.292 |
| Respiratory | 0.906 |
| Bcf | 2.049 |
| Igc50 | 5 |
| Lc50 | 6.175 |
| Lc50dm | 5.028 |
| Nr-ar | 0.619 |
| Nr-ar-lbd | 0.016 |
| Nr-ahr | 0.598 |
| Nr-aromatase | 0.846 |
| Nr-er | 0.355 |
| Nr-er-lbd | 0.515 |
| Nr-ppar-gamma | 0.052 |
| Sr-are | 0.607 |
| Sr-atad5 | 0.024 |
| Sr-hse | 0.194 |
| Sr-mmp | 0.716 |
| Sr-p53 | 0.603 |
| Vol | 331.654 |
| Dense | 0.962 |
| Flex | 0.909 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 5 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 3 |
| Qed | 0.361 |
| Synth | 2.307 |
| Fsp3 | 0.588 |
| Mce-18 | 12 |
| Natural product-likeness | -1.481 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |