| General Information | |
|---|---|
| ZINC ID | ZINC000045291518 |
| Molecular Weight (Da) | 330 |
| SMILES | CCC(CC)Nc1ncc(C(=O)N2CCOCC2)c2c(C)c[nH]c12 |
| Molecular Formula | C18N4O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 95.491 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 24 |
| LogP | 2.169 |
| Activity (Ki) in nM | 4677.351 |
| Polar Surface Area (PSA) | 70.25 |
| 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 | 0.44290077 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.56 |
| Ilogp | 2.47 |
| Xlogp3 | 2.6 |
| Wlogp | 2.37 |
| Mlogp | 1.25 |
| Silicos-it log p | 3.32 |
| Consensus log p | 2.4 |
| Esol log s | -3.41 |
| Esol solubility (mg/ml) | 1.29E-01 |
| Esol solubility (mol/l) | 3.91E-04 |
| Esol class | Soluble |
| Ali log s | -3.72 |
| Ali solubility (mg/ml) | 6.23E-02 |
| Ali solubility (mol/l) | 1.89E-04 |
| Ali class | Soluble |
| Silicos-it logsw | -5.09 |
| Silicos-it solubility (mg/ml) | 2.69E-03 |
| Silicos-it solubility (mol/l) | 8.13E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.47 |
| 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 | 2.91 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.369 |
| Logd | 2.655 |
| Logp | 2.911 |
| F (20%) | 0.86 |
| F (30%) | 0.025 |
| Mdck | 5.88E-06 |
| Ppb | 0.625 |
| Vdss | 1.465 |
| Fu | 0.4102 |
| Cyp1a2-inh | 0.379 |
| Cyp1a2-sub | 0.849 |
| Cyp2c19-inh | 0.657 |
| Cyp2c19-sub | 0.068 |
| Cl | 5.357 |
| T12 | 0.708 |
| H-ht | 0.855 |
| Dili | 0.265 |
| Roa | 0.985 |
| Fdamdd | 0.743 |
| Skinsen | 0.463 |
| Ec | 0.004 |
| Ei | 0.033 |
| Respiratory | 0.961 |
| Bcf | 0.033 |
| Igc50 | 2.051 |
| Lc50 | 3.118 |
| Lc50dm | 5.501 |
| Nr-ar | 0.006 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.94 |
| Nr-aromatase | 0.808 |
| Nr-er | 0.089 |
| Nr-er-lbd | 0.022 |
| Nr-ppar-gamma | 0.043 |
| Sr-are | 0.451 |
| Sr-atad5 | 0.006 |
| Sr-hse | 0.052 |
| Sr-mmp | 0.484 |
| Sr-p53 | 0.029 |
| Vol | 342.6 |
| Dense | 0.964 |
| Flex | 18 |
| Nstereo | 0.278 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.903 |
| Fsp3 | 3.281 |
| Mce-18 | 0.556 |
| Natural product-likeness | 38.857 |
| Alarm nmr | -0.825 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Accepted |