| General Information | |
|---|---|
| ZINC ID | ZINC000084617548 |
| Molecular Weight (Da) | 383 |
| SMILES | O=C(NC1CCCCC1)c1cc2ccccc2n(CCN2CCOCC2)c1=O |
| Molecular Formula | C22N3O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 108.447 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 28 |
| LogP | 3.1 |
| Activity (Ki) in nM | 8.913 |
| 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 | 0 |
| Glucocorticoid receptor binding | - |
| Thyroid receptor binding | - |
| Androgen receptor binding | + |
| Plasma protein binding | 0.95806443 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 10 |
| Fraction csp3 | 0.55 |
| Ilogp | 3.43 |
| Xlogp3 | 2.48 |
| Wlogp | 2.02 |
| Mlogp | 2.17 |
| Silicos-it log p | 2.96 |
| Consensus log p | 2.61 |
| Esol log s | -3.65 |
| Esol solubility (mg/ml) | 0.0862 |
| Esol solubility (mol/l) | 0.000225 |
| Esol class | Soluble |
| Ali log s | -3.46 |
| Ali solubility (mg/ml) | 0.133 |
| Ali solubility (mol/l) | 0.000347 |
| Ali class | Soluble |
| Silicos-it logsw | -5.15 |
| Silicos-it solubility (mg/ml) | 0.00271 |
| Silicos-it solubility (mol/l) | 0.00000708 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.88 |
| 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 | 2.99 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.739 |
| Logd | 2.918 |
| Logp | 2.718 |
| F (20%) | 0.272 |
| F (30%) | 0.583 |
| Mdck | 3.50E-05 |
| Ppb | 0.8049 |
| Vdss | 1.838 |
| Fu | 0.1368 |
| Cyp1a2-inh | 0.169 |
| Cyp1a2-sub | 0.437 |
| Cyp2c19-inh | 0.592 |
| Cyp2c19-sub | 0.737 |
| Cl | 5.448 |
| T12 | 0.069 |
| H-ht | 0.769 |
| Dili | 0.321 |
| Roa | 0.655 |
| Fdamdd | 0.033 |
| Skinsen | 0.212 |
| Ec | 0.003 |
| Ei | 0.014 |
| Respiratory | 0.358 |
| Bcf | 0.702 |
| Igc50 | 3.041 |
| Lc50 | 3.714 |
| Lc50dm | 4.106 |
| Nr-ar | 0.049 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.683 |
| Nr-aromatase | 0.053 |
| Nr-er | 0.303 |
| Nr-er-lbd | 0.007 |
| Nr-ppar-gamma | 0.017 |
| Sr-are | 0.426 |
| Sr-atad5 | 0.015 |
| Sr-hse | 0.034 |
| Sr-mmp | 0.046 |
| Sr-p53 | 0.091 |
| Vol | 398.385 |
| Dense | 0.962 |
| Flex | 0.24 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0.861 |
| Synth | 2.212 |
| Fsp3 | 0.545 |
| Mce-18 | 51.765 |
| Natural product-likeness | -1.447 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Accepted |