| General Information | |
|---|---|
| ZINC ID | ZINC000101505293 |
| Molecular Weight (Da) | 415 |
| SMILES | O=C(NC1CCCCCC1)c1c(O)c2cccnc2n(CCN2CCOCC2)c1=O |
| Molecular Formula | C22N4O4 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 114.158 |
| HBA | 5 |
| HBD | 2 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 30 |
| LogP | 2.598 |
| Activity (Ki) in nM | 1.82 |
| Polar Surface Area (PSA) | 96.69 |
| 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 | 0.79976809 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 10 |
| Fraction csp3 | 0.59 |
| Ilogp | 3.44 |
| Xlogp3 | 2.2 |
| Wlogp | 1.51 |
| Mlogp | 1.53 |
| Silicos-it log p | 2.15 |
| Consensus log p | 2.16 |
| Esol log s | -3.65 |
| Esol solubility (mg/ml) | 0.0935 |
| Esol solubility (mol/l) | 0.000226 |
| Esol class | Soluble |
| Ali log s | -3.86 |
| Ali solubility (mg/ml) | 0.0566 |
| Ali solubility (mol/l) | 0.000137 |
| Ali class | Soluble |
| Silicos-it logsw | -4.46 |
| Silicos-it solubility (mg/ml) | 0.0145 |
| Silicos-it solubility (mol/l) | 0.000035 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.27 |
| 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 | 3.3 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.135 |
| Logd | 2.306 |
| Logp | 2.463 |
| F (20%) | 0.991 |
| F (30%) | 0.942 |
| Mdck | 2.89E-05 |
| Ppb | 0.7771 |
| Vdss | 1.988 |
| Fu | 0.2122 |
| Cyp1a2-inh | 0.103 |
| Cyp1a2-sub | 0.351 |
| Cyp2c19-inh | 0.311 |
| Cyp2c19-sub | 0.551 |
| Cl | 3.986 |
| T12 | 0.061 |
| H-ht | 0.178 |
| Dili | 0.6 |
| Roa | 0.107 |
| Fdamdd | 0.015 |
| Skinsen | 0.31 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.692 |
| Bcf | 0.74 |
| Igc50 | 3.079 |
| Lc50 | 3.099 |
| Lc50dm | 3.886 |
| Nr-ar | 0.038 |
| Nr-ar-lbd | 0.01 |
| Nr-ahr | 0.54 |
| Nr-aromatase | 0.185 |
| Nr-er | 0.258 |
| Nr-er-lbd | 0.011 |
| Nr-ppar-gamma | 0.919 |
| Sr-are | 0.499 |
| Sr-atad5 | 0.033 |
| Sr-hse | 0.664 |
| Sr-mmp | 0.223 |
| Sr-p53 | 0.631 |
| Vol | 418.171 |
| Dense | 0.991 |
| Flex | 0.231 |
| 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 | 0.726 |
| Synth | 2.454 |
| Fsp3 | 0.591 |
| Mce-18 | 55.2 |
| Natural product-likeness | -1.219 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |