| General Information | |
|---|---|
| ZINC ID | ZINC000040881396 |
| Molecular Weight (Da) | 384 |
| SMILES | O=C(NC1CCCCC1)c1cc2cccnc2n(CCN2CCOCC2)c1=O |
| Molecular Formula | C21N4O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 107.863 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 28 |
| LogP | 2.409 |
| Activity (Ki) in nM | 7.943 |
| Polar Surface Area (PSA) | 76.46 |
| 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 | 0 |
| Glucocorticoid receptor binding | - |
| Thyroid receptor binding | - |
| Androgen receptor binding | - |
| Plasma protein binding | 0.84265929 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 10 |
| Fraction csp3 | 0.57 |
| Ilogp | 3.14 |
| Xlogp3 | 1.74 |
| Wlogp | 1.41 |
| Mlogp | 1.83 |
| Silicos-it log p | 2.39 |
| Consensus log p | 2.1 |
| Esol log s | -3.19 |
| Esol solubility (mg/ml) | 0.249 |
| Esol solubility (mol/l) | 0.000648 |
| Esol class | Soluble |
| Ali log s | -2.96 |
| Ali solubility (mg/ml) | 0.419 |
| Ali solubility (mol/l) | 0.00109 |
| Ali class | Soluble |
| Silicos-it logsw | -4.78 |
| Silicos-it solubility (mg/ml) | 0.00642 |
| Silicos-it solubility (mol/l) | 0.0000167 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.41 |
| 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 | 3.06 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.463 |
| Logd | 2.203 |
| Logp | 1.835 |
| F (20%) | 0.585 |
| F (30%) | 0.444 |
| Mdck | 2.90E-05 |
| Ppb | 0.5832 |
| Vdss | 1.97 |
| Fu | 0.4136 |
| Cyp1a2-inh | 0.082 |
| Cyp1a2-sub | 0.3 |
| Cyp2c19-inh | 0.307 |
| Cyp2c19-sub | 0.689 |
| Cl | 5.127 |
| T12 | 0.122 |
| H-ht | 0.581 |
| Dili | 0.489 |
| Roa | 0.579 |
| Fdamdd | 0.021 |
| Skinsen | 0.242 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.141 |
| Bcf | 0.565 |
| Igc50 | 2.405 |
| Lc50 | 2.93 |
| Lc50dm | 3.837 |
| Nr-ar | 0.033 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.275 |
| Nr-aromatase | 0.145 |
| Nr-er | 0.262 |
| Nr-er-lbd | 0.007 |
| Nr-ppar-gamma | 0.022 |
| Sr-are | 0.441 |
| Sr-atad5 | 0.022 |
| Sr-hse | 0.056 |
| Sr-mmp | 0.043 |
| Sr-p53 | 0.07 |
| Vol | 392.085 |
| Dense | 0.98 |
| Flex | 0.24 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 0.851 |
| Synth | 2.351 |
| Fsp3 | 0.571 |
| Mce-18 | 52.121 |
| Natural product-likeness | -1.602 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Accepted |