| General Information | |
|---|---|
| ZINC ID | ZINC000028962244 |
| Molecular Weight (Da) | 374 |
| SMILES | O=c1c2cn(CCN3CCOCC3)c3ccccc3c-2nn1-c1ccccc1 |
| Molecular Formula | C22N4O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 108.872 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 28 |
| LogP | 3.126 |
| Activity (Ki) in nM | 2290.868 |
| Polar Surface Area (PSA) | 52.29 |
| 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 | 1.033 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 19 |
| Fraction csp3 | 0.27 |
| Ilogp | 3.68 |
| Xlogp3 | 2.63 |
| Wlogp | 2.29 |
| Mlogp | 2.82 |
| Silicos-it log p | 2.64 |
| Consensus log p | 2.81 |
| Esol log s | -4.06 |
| Esol solubility (mg/ml) | 0.0329 |
| Esol solubility (mol/l) | 0.0000878 |
| Esol class | Moderately |
| Ali log s | -3.38 |
| Ali solubility (mg/ml) | 0.157 |
| Ali solubility (mol/l) | 0.000418 |
| Ali class | Soluble |
| Silicos-it logsw | -5.93 |
| Silicos-it solubility (mg/ml) | 0.000444 |
| Silicos-it solubility (mol/l) | 0.00000119 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.72 |
| 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 | 0 |
| Leadlikeness number of violations | 1 |
| Synthetic accessibility | 2.98 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.599 |
| Logd | 2.79 |
| Logp | 2.212 |
| F (20%) | 0.031 |
| F (30%) | 0.209 |
| Mdck | 2.67E-05 |
| Ppb | 0.9191 |
| Vdss | 1.988 |
| Fu | 0.0472 |
| Cyp1a2-inh | 0.363 |
| Cyp1a2-sub | 0.127 |
| Cyp2c19-inh | 0.677 |
| Cyp2c19-sub | 0.725 |
| Cl | 6.211 |
| T12 | 0.111 |
| H-ht | 0.734 |
| Dili | 0.951 |
| Roa | 0.284 |
| Fdamdd | 0.038 |
| Skinsen | 0.183 |
| Ec | 0.003 |
| Ei | 0.015 |
| Respiratory | 0.584 |
| Bcf | 0.908 |
| Igc50 | 3.285 |
| Lc50 | 4.422 |
| Lc50dm | 4.655 |
| Nr-ar | 0.018 |
| Nr-ar-lbd | 0.052 |
| Nr-ahr | 0.794 |
| Nr-aromatase | 0.308 |
| Nr-er | 0.414 |
| Nr-er-lbd | 0.008 |
| Nr-ppar-gamma | 0.005 |
| Sr-are | 0.835 |
| Sr-atad5 | 0.178 |
| Sr-hse | 0.016 |
| Sr-mmp | 0.13 |
| Sr-p53 | 0.704 |
| Vol | 384.125 |
| Dense | 0.974 |
| Flex | 0.143 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 3 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0.551 |
| Synth | 2.282 |
| Fsp3 | 0.273 |
| Mce-18 | 54.857 |
| Natural product-likeness | -1.718 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Accepted |