| General Information | |
|---|---|
| ZINC ID | ZINC000013674226 |
| Molecular Weight (Da) | 385 |
| SMILES | [N-]=[N+]=NCCCCC/C=CC/C=CC/C=CC/C=CCCCC(=O)NC1CC1 |
| Molecular Formula | C23N4O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 113.247 |
| HBA | 1 |
| HBD | 1 |
| Rotatable Bonds | 17 |
| Heavy Atoms | 28 |
| LogP | 4.298 |
| Activity (Ki) in nM | 57.544 |
| Polar Surface Area (PSA) | 41.46 |
| 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 | 1.102 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 0 |
| Fraction csp3 | 0.61 |
| Ilogp | 4.98 |
| Xlogp3 | 8.19 |
| Wlogp | 6.64 |
| Mlogp | 6.12 |
| Silicos-it log p | 8.27 |
| Consensus log p | 7.2 |
| Esol log s | -9.37 |
| Esol solubility (mg/ml) | 0.00000029 |
| Esol solubility (mol/l) | 4.24E-10 |
| Esol class | Poorly sol |
| Ali log s | -10.2 |
| Ali solubility (mg/ml) | 4.28E-08 |
| Ali solubility (mol/l) | 6.26E-11 |
| Ali class | Insoluble |
| Silicos-it logsw | -12.66 |
| Silicos-it solubility (mg/ml) | 1.49E-10 |
| Silicos-it solubility (mol/l) | 2.17E-13 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.66 |
| Lipinski number of violations | 2 |
| Ghose number of violations | 3 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 2 |
| Bioavailability score | 0.17 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 4.34 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.718 |
| Logd | 2.517 |
| Logp | 1.939 |
| F (20%) | 1 |
| F (30%) | 1 |
| Mdck | 1.86E-05 |
| Ppb | 0.9895 |
| Vdss | 2.347 |
| Fu | 0.01 |
| Cyp1a2-inh | 0.012 |
| Cyp1a2-sub | 0.132 |
| Cyp2c19-inh | 0.139 |
| Cyp2c19-sub | 0.822 |
| Cl | 2.888 |
| T12 | 0.943 |
| H-ht | 0.18 |
| Dili | 0.131 |
| Roa | 0.002 |
| Fdamdd | 0.441 |
| Skinsen | 0.957 |
| Ec | 0.004 |
| Ei | 0.019 |
| Respiratory | 0.945 |
| Bcf | 0.851 |
| Igc50 | 4.836 |
| Lc50 | 3.195 |
| Lc50dm | 4.369 |
| Nr-ar | 0.003 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.095 |
| Nr-aromatase | 0.005 |
| Nr-er | 0.293 |
| Nr-er-lbd | 0.003 |
| Nr-ppar-gamma | 0.756 |
| Sr-are | 0.943 |
| Sr-atad5 | 0.016 |
| Sr-hse | 0.196 |
| Sr-mmp | 0.078 |
| Sr-p53 | 0 |
| Vol | 432.13 |
| Dense | 0.889 |
| Flex | 1.8 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 3 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 2 |
| Qed | 0.098 |
| Synth | 3.142 |
| Fsp3 | 0.609 |
| Mce-18 | 5.811 |
| Natural product-likeness | 0.375 |
| Alarm nmr | 1 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Accepted |
| Goldentriangle | Accepted |