| General Information | |
|---|---|
| ZINC ID | ZINC000084619334 |
| Molecular Weight (Da) | 347 |
| SMILES | O=C(NC1CCCCCC1)c1cccn(CCN2CCOCC2)c1=O |
| Molecular Formula | C19N3O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 96.969 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 25 |
| LogP | 2.219 |
| Activity (Ki) in nM | 954.993 |
| Polar Surface Area (PSA) | 63.57 |
| 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 | 0.7407372 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.68 |
| Ilogp | 3.09 |
| Xlogp3 | 1.89 |
| Wlogp | 1.25 |
| Mlogp | 1.43 |
| Silicos-it log p | 2.17 |
| Consensus log p | 1.97 |
| Esol log s | -2.97 |
| Esol solubility (mg/ml) | 0.375 |
| Esol solubility (mol/l) | 0.00108 |
| Esol class | Soluble |
| Ali log s | -2.85 |
| Ali solubility (mg/ml) | 0.494 |
| Ali solubility (mol/l) | 0.00142 |
| Ali class | Soluble |
| Silicos-it logsw | -3.78 |
| Silicos-it solubility (mg/ml) | 0.0577 |
| Silicos-it solubility (mol/l) | 0.000166 |
| Silicos-it class | Soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.08 |
| 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 | 0 |
| Synthetic accessibility | 2.9 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.252 |
| Logd | 2.131 |
| Logp | 1.683 |
| F (20%) | 0.574 |
| F (30%) | 0.312 |
| Mdck | - |
| Ppb | 46.36% |
| Vdss | 1.056 |
| Fu | 48.16% |
| Cyp1a2-inh | 0.041 |
| Cyp1a2-sub | 0.156 |
| Cyp2c19-inh | 0.305 |
| Cyp2c19-sub | 0.769 |
| Cl | 5.731 |
| T12 | 0.124 |
| H-ht | 0.452 |
| Dili | 0.155 |
| Roa | 0.5 |
| Fdamdd | 0.02 |
| Skinsen | 0.266 |
| Ec | 0.003 |
| Ei | 0.014 |
| Respiratory | 0.049 |
| Bcf | 0.391 |
| Igc50 | 2.456 |
| Lc50 | 2.687 |
| Lc50dm | 3.678 |
| Nr-ar | 0.064 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.026 |
| Nr-aromatase | 0.022 |
| Nr-er | 0.234 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.015 |
| Sr-are | 0.352 |
| Sr-atad5 | 0.017 |
| Sr-hse | 0.077 |
| Sr-mmp | 0.024 |
| Sr-p53 | 0.016 |
| Vol | 360.326 |
| Dense | 0.964 |
| Flex | 0.286 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.823 |
| Synth | 2.199 |
| Fsp3 | 0.684 |
| Mce-18 | 40.312 |
| Natural product-likeness | -1.653 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Accepted |
| Goldentriangle | Accepted |