| General Information | |
|---|---|
| ZINC ID | ZINC000084617550 |
| Molecular Weight (Da) | 398 |
| SMILES | O=C(NC1CCCCCC1)c1cc2ccccc2n(CCN2CCOCC2)c1=O |
| Molecular Formula | C23N3O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 113.048 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 29 |
| LogP | 3.556 |
| Activity (Ki) in nM | 1.995 |
| 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 | 0.9697842 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 10 |
| Fraction csp3 | 0.57 |
| Ilogp | 3.53 |
| Xlogp3 | 3.02 |
| Wlogp | 2.41 |
| Mlogp | 2.39 |
| Silicos-it log p | 3.19 |
| Consensus log p | 2.91 |
| Esol log s | -4.07 |
| Esol solubility (mg/ml) | 0.0341 |
| Esol solubility (mol/l) | 0.0000858 |
| Esol class | Moderately |
| Ali log s | -4.02 |
| Ali solubility (mg/ml) | 0.038 |
| Ali solubility (mol/l) | 0.0000955 |
| Ali class | Moderately |
| Silicos-it logsw | -5.42 |
| Silicos-it solubility (mg/ml) | 0.00152 |
| Silicos-it solubility (mol/l) | 0.00000382 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.58 |
| 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 | 3.11 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.005 |
| Logd | 3.265 |
| Logp | 3.233 |
| F (20%) | 0.334 |
| F (30%) | 0.554 |
| Mdck | 3.45E-05 |
| Ppb | 0.8491 |
| Vdss | 1.895 |
| Fu | 0.0974 |
| Cyp1a2-inh | 0.18 |
| Cyp1a2-sub | 0.455 |
| Cyp2c19-inh | 0.666 |
| Cyp2c19-sub | 0.7 |
| Cl | 5.37 |
| T12 | 0.054 |
| H-ht | 0.784 |
| Dili | 0.351 |
| Roa | 0.684 |
| Fdamdd | 0.035 |
| Skinsen | 0.265 |
| Ec | 0.003 |
| Ei | 0.014 |
| Respiratory | 0.373 |
| Bcf | 0.721 |
| Igc50 | 3.475 |
| Lc50 | 4.118 |
| Lc50dm | 4.184 |
| Nr-ar | 0.051 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.693 |
| Nr-aromatase | 0.122 |
| Nr-er | 0.302 |
| Nr-er-lbd | 0.007 |
| Nr-ppar-gamma | 0.018 |
| Sr-are | 0.456 |
| Sr-atad5 | 0.015 |
| Sr-hse | 0.049 |
| Sr-mmp | 0.068 |
| Sr-p53 | 0.105 |
| Vol | 415.68 |
| Dense | 0.956 |
| Flex | 0.231 |
| 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 | 0.788 |
| Synth | 2.23 |
| Fsp3 | 0.565 |
| Mce-18 | 52.222 |
| Natural product-likeness | -1.397 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Accepted |