| General Information | |
|---|---|
| ZINC ID | ZINC000084635255 |
| Molecular Weight (Da) | 310 |
| SMILES | O=C(NC1CCCCC1)c1cccn(Cc2ccccc2)c1=O |
| Molecular Formula | C19N2O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 89.887 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 23 |
| LogP | 3.52 |
| Activity (Ki) in nM | 199.526 |
| Polar Surface Area (PSA) | 51.1 |
| 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 | 1.04443061 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.37 |
| Ilogp | 3.33 |
| Xlogp3 | 3.18 |
| Wlogp | 2.96 |
| Mlogp | 2.84 |
| Silicos-it log p | 3.21 |
| Consensus log p | 3.1 |
| Esol log s | -3.82 |
| Esol solubility (mg/ml) | 0.0466 |
| Esol solubility (mol/l) | 0.00015 |
| Esol class | Soluble |
| Ali log s | -3.92 |
| Ali solubility (mg/ml) | 0.037 |
| Ali solubility (mol/l) | 0.000119 |
| Ali class | Soluble |
| Silicos-it logsw | -5.45 |
| Silicos-it solubility (mg/ml) | 0.0011 |
| Silicos-it solubility (mol/l) | 0.00000356 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.94 |
| 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 | 2.42 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.365 |
| Logd | 3.221 |
| Logp | 2.892 |
| F (20%) | 0.983 |
| F (30%) | 0.993 |
| Mdck | 2.42E-05 |
| Ppb | 0.9229 |
| Vdss | 1.384 |
| Fu | 0.0515 |
| Cyp1a2-inh | 0.443 |
| Cyp1a2-sub | 0.088 |
| Cyp2c19-inh | 0.864 |
| Cyp2c19-sub | 0.11 |
| Cl | 5.319 |
| T12 | 0.149 |
| H-ht | 0.573 |
| Dili | 0.446 |
| Roa | 0.06 |
| Fdamdd | 0.115 |
| Skinsen | 0.464 |
| Ec | 0.003 |
| Ei | 0.05 |
| Respiratory | 0.062 |
| Bcf | 0.504 |
| Igc50 | 3.663 |
| Lc50 | 3.833 |
| Lc50dm | 4.527 |
| Nr-ar | 0.055 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.13 |
| Nr-aromatase | 0.574 |
| Nr-er | 0.198 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.363 |
| Sr-are | 0.177 |
| Sr-atad5 | 0.012 |
| Sr-hse | 0.575 |
| Sr-mmp | 0.472 |
| Sr-p53 | 0.044 |
| Vol | 332.63 |
| Dense | 0.932 |
| Flex | 0.25 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 0.944 |
| Synth | 1.865 |
| Fsp3 | 0.368 |
| Mce-18 | 36.923 |
| Natural product-likeness | -1.351 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Accepted |