| General Information | |
|---|---|
| ZINC ID | ZINC000072316604 |
| Molecular Weight (Da) | 389 |
| SMILES | CCCCCn1nc(OCc2ccc3ccccc3c2)c2cc([N+](=O)[O-])ccc21 |
| Molecular Formula | C23N3O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 114.835 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 29 |
| LogP | 6.043 |
| Activity (Ki) in nM | 1584.89 |
| 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 | 1.07280767 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 19 |
| Fraction csp3 | 0.26 |
| Ilogp | 3.3 |
| Xlogp3 | 6.17 |
| Wlogp | 5.72 |
| Mlogp | 3.91 |
| Silicos-it log p | 3.25 |
| Consensus log p | 4.47 |
| Esol log s | -6.1 |
| Esol solubility (mg/ml) | 0.00031 |
| Esol solubility (mol/l) | 0.00000079 |
| Esol class | Poorly sol |
| Ali log s | -7.48 |
| Ali solubility (mg/ml) | 0.0000128 |
| Ali solubility (mol/l) | 3.28E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.74 |
| Silicos-it solubility (mg/ml) | 0.00000709 |
| Silicos-it solubility (mol/l) | 1.82E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.29 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| 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 | 3 |
| Synthetic accessibility | 3.18 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.295 |
| Logd | 5.144 |
| Logp | 6.2 |
| F (20%) | 0.004 |
| F (30%) | 0.002 |
| Mdck | - |
| Ppb | 99.35% |
| Vdss | 1.274 |
| Fu | 0.72% |
| Cyp1a2-inh | 0.638 |
| Cyp1a2-sub | 0.197 |
| Cyp2c19-inh | 0.814 |
| Cyp2c19-sub | 0.063 |
| Cl | 9.693 |
| T12 | 0.035 |
| H-ht | 0.089 |
| Dili | 0.947 |
| Roa | 0.154 |
| Fdamdd | 0.605 |
| Skinsen | 0.93 |
| Ec | 0.003 |
| Ei | 0.228 |
| Respiratory | 0.819 |
| Bcf | 2.687 |
| Igc50 | 5.266 |
| Lc50 | 6.908 |
| Lc50dm | 6.124 |
| Nr-ar | 0.588 |
| Nr-ar-lbd | 0.078 |
| Nr-ahr | 0.553 |
| Nr-aromatase | 0.843 |
| Nr-er | 0.547 |
| Nr-er-lbd | 0.618 |
| Nr-ppar-gamma | 0.057 |
| Sr-are | 0.814 |
| Sr-atad5 | 0.059 |
| Sr-hse | 0.194 |
| Sr-mmp | 0.89 |
| Sr-p53 | 0.845 |
| Vol | 405.135 |
| Dense | 0.961 |
| Flex | 0.364 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 9 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 3 |
| Qed | 0.215 |
| Synth | 2.307 |
| Fsp3 | 0.261 |
| Mce-18 | 21 |
| Natural product-likeness | -1.244 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |