| General Information | |
|---|---|
| ZINC ID | ZINC000084635259 |
| Molecular Weight (Da) | 333 |
| SMILES | O=C(NC1CCCCC1)c1cccn(CCN2CCOCC2)c1=O |
| Molecular Formula | C18N3O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 92.368 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 24 |
| LogP | 1.763 |
| Activity (Ki) in nM | 7943.282 |
| 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 | 0.7207899 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.67 |
| Ilogp | 2.86 |
| Xlogp3 | 1.35 |
| Wlogp | 0.86 |
| Mlogp | 1.2 |
| Silicos-it log p | 1.94 |
| Consensus log p | 1.64 |
| Esol log s | -2.55 |
| Esol solubility (mg/ml) | 9.47E-01 |
| Esol solubility (mol/l) | 2.84E-03 |
| Esol class | Soluble |
| Ali log s | -2.29 |
| Ali solubility (mg/ml) | 1.72E+00 |
| Ali solubility (mol/l) | 5.16E-03 |
| Ali class | Soluble |
| Silicos-it logsw | -3.51 |
| Silicos-it solubility (mg/ml) | 1.03E-01 |
| Silicos-it solubility (mol/l) | 3.09E-04 |
| Silicos-it class | Soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.38 |
| 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 | 2.78 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -1.722 |
| Logd | 1.614 |
| Logp | 1.184 |
| F (20%) | 0.654 |
| F (30%) | 0.301 |
| Mdck | 3.26E-05 |
| Ppb | 0.2982 |
| Vdss | 1.048 |
| Fu | 0.5984 |
| Cyp1a2-inh | 0.036 |
| Cyp1a2-sub | 0.132 |
| Cyp2c19-inh | 0.231 |
| Cyp2c19-sub | 0.772 |
| Cl | 5.823 |
| T12 | 0.151 |
| H-ht | 0.453 |
| Dili | 0.176 |
| Roa | 0.454 |
| Fdamdd | 0.019 |
| Skinsen | 0.217 |
| Ec | 0.003 |
| Ei | 0.014 |
| Respiratory | 0.043 |
| Bcf | 0.321 |
| Igc50 | 2.137 |
| Lc50 | 2.488 |
| Lc50dm | 3.646 |
| Nr-ar | 0.061 |
| Nr-ar-lbd | 0.008 |
| Nr-ahr | 0.026 |
| Nr-aromatase | 0.013 |
| Nr-er | 0.228 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.014 |
| Sr-are | 0.31 |
| Sr-atad5 | 0.018 |
| Sr-hse | 0.043 |
| Sr-mmp | 0.018 |
| Sr-p53 | 0.014 |
| Vol | 343.03 |
| Dense | 0.971 |
| Flex | 20 |
| Nstereo | 0.3 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 0 |
| Synth | 0.881 |
| Fsp3 | 2.188 |
| Mce-18 | 0.667 |
| Natural product-likeness | 40 |
| Alarm nmr | -1.722 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Accepted |