| General Information | |
|---|---|
| ZINC ID | ZINC000042921450 |
| Molecular Weight (Da) | 333 |
| SMILES | CCCOC(=O)N1CCc2c(nc(CC(C)(C)C)n2CC2CC2)C1 |
| Molecular Formula | C19N3O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 94.709 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 24 |
| LogP | 4.208 |
| Activity (Ki) in nM | 562.341 |
| Polar Surface Area (PSA) | 47.36 |
| 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 | 0.30009579 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 5 |
| Fraction csp3 | 0.79 |
| Ilogp | 3.84 |
| Xlogp3 | 3.41 |
| Wlogp | 3.19 |
| Mlogp | 2.52 |
| Silicos-it log p | 3.43 |
| Consensus log p | 3.28 |
| Esol log s | -3.68 |
| Esol solubility (mg/ml) | 6.94E-02 |
| Esol solubility (mol/l) | 2.08E-04 |
| Esol class | Soluble |
| Ali log s | -4.08 |
| Ali solubility (mg/ml) | 2.75E-02 |
| Ali solubility (mol/l) | 8.24E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -4.05 |
| Silicos-it solubility (mg/ml) | 2.95E-02 |
| Silicos-it solubility (mol/l) | 8.85E-05 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.91 |
| 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 | 3.56 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.172 |
| Logd | 3.769 |
| Logp | 3.994 |
| F (20%) | 0.826 |
| F (30%) | 0.985 |
| Mdck | 1.75E-05 |
| Ppb | 0.8515 |
| Vdss | 1.493 |
| Fu | 0.1263 |
| Cyp1a2-inh | 0.066 |
| Cyp1a2-sub | 0.16 |
| Cyp2c19-inh | 0.886 |
| Cyp2c19-sub | 0.665 |
| Cl | 5.372 |
| T12 | 0.727 |
| H-ht | 0.56 |
| Dili | 0.154 |
| Roa | 0.505 |
| Fdamdd | 0.907 |
| Skinsen | 0.084 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.771 |
| Bcf | 1.075 |
| Igc50 | 3.153 |
| Lc50 | 4.133 |
| Lc50dm | 3.942 |
| Nr-ar | 0.035 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.196 |
| Nr-aromatase | 0.056 |
| Nr-er | 0.168 |
| Nr-er-lbd | 0.408 |
| Nr-ppar-gamma | 0.069 |
| Sr-are | 0.304 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.343 |
| Sr-mmp | 0.029 |
| Sr-p53 | 0.39 |
| Vol | 354.172 |
| Dense | 0.941 |
| Flex | 14 |
| Nstereo | 0.571 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 2 |
| Surechembl | 2 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 1 |
| Synth | 0.824 |
| Fsp3 | 2.844 |
| Mce-18 | 0.789 |
| Natural product-likeness | 44.706 |
| Alarm nmr | -1.163 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |