| General Information | |
|---|---|
| ZINC ID | ZINC000071318198 |
| Molecular Weight (Da) | 398 |
| SMILES | O=C(Nc1cc(-c2ccccc2)on1)N1CCCN(C(=O)C2CCOCC2)CC1 |
| Molecular Formula | C21N4O4 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 107.961 |
| HBA | 5 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 29 |
| LogP | 2.546 |
| Activity (Ki) in nM | 1949.845 |
| Polar Surface Area (PSA) | 87.91 |
| 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 | 0.92993438 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.48 |
| Ilogp | 3.16 |
| Xlogp3 | 1.49 |
| Wlogp | 1.88 |
| Mlogp | 1.31 |
| Silicos-it log p | 1.64 |
| Consensus log p | 1.9 |
| Esol log s | -3.13 |
| Esol solubility (mg/ml) | 2.93E-01 |
| Esol solubility (mol/l) | 7.35E-04 |
| Esol class | Soluble |
| Ali log s | -2.94 |
| Ali solubility (mg/ml) | 4.54E-01 |
| Ali solubility (mol/l) | 1.14E-03 |
| Ali class | Soluble |
| Silicos-it logsw | -4.59 |
| Silicos-it solubility (mg/ml) | 1.03E-02 |
| Silicos-it solubility (mol/l) | 2.59E-05 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.67 |
| 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 | 3.71 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.173 |
| Logd | 2.384 |
| Logp | 2.439 |
| F (20%) | 0.023 |
| F (30%) | 0.686 |
| Mdck | 1.92E-05 |
| Ppb | 0.7787 |
| Vdss | 0.756 |
| Fu | 0.1508 |
| Cyp1a2-inh | 0.112 |
| Cyp1a2-sub | 0.163 |
| Cyp2c19-inh | 0.702 |
| Cyp2c19-sub | 0.274 |
| Cl | 4.165 |
| T12 | 0.486 |
| H-ht | 0.957 |
| Dili | 0.927 |
| Roa | 0.964 |
| Fdamdd | 0.145 |
| Skinsen | 0.471 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.276 |
| Bcf | 0.466 |
| Igc50 | 2.234 |
| Lc50 | 3.27 |
| Lc50dm | 4.833 |
| Nr-ar | 0.127 |
| Nr-ar-lbd | 0.007 |
| Nr-ahr | 0.731 |
| Nr-aromatase | 0.042 |
| Nr-er | 0.555 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.039 |
| Sr-are | 0.812 |
| Sr-atad5 | 0.553 |
| Sr-hse | 0.013 |
| Sr-mmp | 0.205 |
| Sr-p53 | 0.07 |
| Vol | 398.239 |
| Dense | 1 |
| Flex | 27 |
| Nstereo | 0.185 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 0 |
| Synth | 0.84 |
| Fsp3 | 2.948 |
| Mce-18 | 0.476 |
| Natural product-likeness | 52.903 |
| Alarm nmr | -0.764 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Accepted |