| General Information | |
|---|---|
| ZINC ID | ZINC000045259728 |
| Molecular Weight (Da) | 319 |
| SMILES | CCc1cnc(NC(=O)C(C)(C)CC)cc1CN1CCOCC1 |
| Molecular Formula | C18N3O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 92.86 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 23 |
| LogP | 3.048 |
| Activity (Ki) in nM | 7.943 |
| Polar Surface Area (PSA) | 54.46 |
| 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 | 0.42877486 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.67 |
| Ilogp | 2.92 |
| Xlogp3 | 2.38 |
| Wlogp | 2.13 |
| Mlogp | 1.7 |
| Silicos-it log p | 3.37 |
| Consensus log p | 2.5 |
| Esol log s | -3.05 |
| Esol solubility (mg/ml) | 0.284 |
| Esol solubility (mol/l) | 0.000889 |
| Esol class | Soluble |
| Ali log s | -3.16 |
| Ali solubility (mg/ml) | 0.219 |
| Ali solubility (mol/l) | 0.000685 |
| Ali class | Soluble |
| Silicos-it logsw | -5 |
| Silicos-it solubility (mg/ml) | 0.00318 |
| Silicos-it solubility (mol/l) | 0.00000995 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.56 |
| 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 | 2.88 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.561 |
| Logd | 3.407 |
| Logp | 3.011 |
| F (20%) | 0.799 |
| F (30%) | 0.003 |
| Mdck | 1.27E-05 |
| Ppb | 0.4983 |
| Vdss | 1.199 |
| Fu | 0.5717 |
| Cyp1a2-inh | 0.181 |
| Cyp1a2-sub | 0.478 |
| Cyp2c19-inh | 0.75 |
| Cyp2c19-sub | 0.811 |
| Cl | 9.101 |
| T12 | 0.55 |
| H-ht | 0.265 |
| Dili | 0.105 |
| Roa | 0.939 |
| Fdamdd | 0.499 |
| Skinsen | 0.451 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.77 |
| Bcf | 0.363 |
| Igc50 | 1.961 |
| Lc50 | 3.1 |
| Lc50dm | 4.02 |
| Nr-ar | 0.048 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.619 |
| Nr-aromatase | 0.778 |
| Nr-er | 0.139 |
| Nr-er-lbd | 0.015 |
| Nr-ppar-gamma | 0.003 |
| Sr-are | 0.114 |
| Sr-atad5 | 0.006 |
| Sr-hse | 0.051 |
| Sr-mmp | 0.053 |
| Sr-p53 | 0.011 |
| Vol | 342.796 |
| Dense | 0.931 |
| Flex | 0.429 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 0.906 |
| Synth | 3.155 |
| Fsp3 | 0.667 |
| Mce-18 | 31.733 |
| Natural product-likeness | -1.03 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Accepted |