| General Information | |
|---|---|
| ZINC ID | ZINC000028135079 |
| Molecular Weight (Da) | 360 |
| SMILES | Cn1c(C(=O)NN2CCCCC2)nc(-c2ccccc2)c1-c1ccccc1 |
| Molecular Formula | C22N4O1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 106.194 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 27 |
| LogP | 4.282 |
| Activity (Ki) in nM | 1905.46 |
| Polar Surface Area (PSA) | 50.16 |
| 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 | 0.99039286 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.27 |
| Ilogp | 2.88 |
| Xlogp3 | 4.02 |
| Wlogp | 3.5 |
| Mlogp | 2.97 |
| Silicos-it log p | 3.16 |
| Consensus log p | 3.31 |
| Esol log s | -4.74 |
| Esol solubility (mg/ml) | 0.00651 |
| Esol solubility (mol/l) | 0.0000181 |
| Esol class | Moderately |
| Ali log s | -4.78 |
| Ali solubility (mg/ml) | 0.00604 |
| Ali solubility (mol/l) | 0.0000167 |
| Ali class | Moderately |
| Silicos-it logsw | -6.51 |
| Silicos-it solubility (mg/ml) | 0.000112 |
| Silicos-it solubility (mol/l) | 0.00000031 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.64 |
| 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 | 3.25 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.466 |
| Logd | 3.698 |
| Logp | 3.492 |
| F (20%) | 0.017 |
| F (30%) | 0.002 |
| Mdck | - |
| Ppb | 97.43% |
| Vdss | 1.061 |
| Fu | 1.52% |
| Cyp1a2-inh | 0.451 |
| Cyp1a2-sub | 0.375 |
| Cyp2c19-inh | 0.527 |
| Cyp2c19-sub | 0.403 |
| Cl | 10.336 |
| T12 | 0.134 |
| H-ht | 0.76 |
| Dili | 0.959 |
| Roa | 0.446 |
| Fdamdd | 0.296 |
| Skinsen | 0.05 |
| Ec | 0.003 |
| Ei | 0.023 |
| Respiratory | 0.744 |
| Bcf | 0.841 |
| Igc50 | 3.863 |
| Lc50 | 5.029 |
| Lc50dm | 5.464 |
| Nr-ar | 0.003 |
| Nr-ar-lbd | 0.009 |
| Nr-ahr | 0.887 |
| Nr-aromatase | 0.173 |
| Nr-er | 0.437 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.658 |
| Sr-are | 0.624 |
| Sr-atad5 | 0.023 |
| Sr-hse | 0.045 |
| Sr-mmp | 0.657 |
| Sr-p53 | 0.704 |
| Vol | 383.891 |
| Dense | 0.938 |
| Flex | 0.208 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.768 |
| Synth | 2.356 |
| Fsp3 | 0.273 |
| Mce-18 | 47.143 |
| Natural product-likeness | -0.844 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Accepted |
| Goldentriangle | Accepted |