| General Information | |
|---|---|
| ZINC ID | ZINC000058592745 |
| Molecular Weight (Da) | 342 |
| SMILES | CCCCCC1=NN(C(=O)NC2CCCCC2)C[C@H]1c1ccccc1 |
| Molecular Formula | C21N3O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 102.239 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 25 |
| LogP | 5.429 |
| Activity (Ki) in nM | 79.433 |
| Polar Surface Area (PSA) | 44.7 |
| 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 | 0.928 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.62 |
| Ilogp | 4.22 |
| Xlogp3 | 4.76 |
| Wlogp | 4.3 |
| Mlogp | 4.07 |
| Silicos-it log p | 4.37 |
| Consensus log p | 4.34 |
| Esol log s | -4.61 |
| Esol solubility (mg/ml) | 0.00847 |
| Esol solubility (mol/l) | 0.0000248 |
| Esol class | Moderately |
| Ali log s | -5.43 |
| Ali solubility (mg/ml) | 0.00127 |
| Ali solubility (mol/l) | 0.00000372 |
| Ali class | Moderately |
| Silicos-it logsw | -5.78 |
| Silicos-it solubility (mg/ml) | 0.000572 |
| Silicos-it solubility (mol/l) | 0.00000167 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5 |
| 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 | 2 |
| Synthetic accessibility | 4.28 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.59 |
| Logd | 4.439 |
| Logp | 5.623 |
| F (20%) | 0.912 |
| F (30%) | 0.65 |
| Mdck | 2.92E-05 |
| Ppb | 0.921 |
| Vdss | 0.833 |
| Fu | 0.0611 |
| Cyp1a2-inh | 0.302 |
| Cyp1a2-sub | 0.706 |
| Cyp2c19-inh | 0.902 |
| Cyp2c19-sub | 0.822 |
| Cl | 2.328 |
| T12 | 0.084 |
| H-ht | 0.34 |
| Dili | 0.912 |
| Roa | 0.357 |
| Fdamdd | 0.054 |
| Skinsen | 0.321 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.915 |
| Bcf | 0.574 |
| Igc50 | 4.539 |
| Lc50 | 5.455 |
| Lc50dm | 4.234 |
| Nr-ar | 0.01 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.67 |
| Nr-aromatase | 0.135 |
| Nr-er | 0.644 |
| Nr-er-lbd | 0.015 |
| Nr-ppar-gamma | 0.903 |
| Sr-are | 0.126 |
| Sr-atad5 | 0.006 |
| Sr-hse | 0.583 |
| Sr-mmp | 0.918 |
| Sr-p53 | 0.5 |
| Vol | 374.701 |
| Dense | 0.911 |
| Flex | 0.444 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0.722 |
| Synth | 2.916 |
| Fsp3 | 0.619 |
| Mce-18 | 52.059 |
| Natural product-likeness | -0.394 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |