| General Information | |
|---|---|
| ZINC ID | ZINC000095602609 |
| Molecular Weight (Da) | 360 |
| SMILES | Cc1c(C(=O)NN2CCCCC2)nn(-c2ccccc2)c1-c1ccccc1 |
| Molecular Formula | C22N4O1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 108.542 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 27 |
| LogP | 4.688 |
| Activity (Ki) in nM | 9772.37 |
| 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 | 0.98509591 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.27 |
| Ilogp | 3.75 |
| Xlogp3 | 4.61 |
| Wlogp | 3.6 |
| Mlogp | 3.64 |
| Silicos-it log p | 3.16 |
| Consensus log p | 3.75 |
| Esol log s | -5.12 |
| Esol solubility (mg/ml) | 0.00277 |
| Esol solubility (mol/l) | 0.00000767 |
| Esol class | Moderately |
| Ali log s | -5.39 |
| Ali solubility (mg/ml) | 0.00147 |
| Ali solubility (mol/l) | 0.00000409 |
| 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) | -5.23 |
| 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 | 3.29 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.462 |
| Logd | 3.488 |
| Logp | 3.554 |
| F (20%) | 0.006 |
| F (30%) | 0.012 |
| Mdck | - |
| Ppb | 96.73% |
| Vdss | 0.843 |
| Fu | 3.00% |
| Cyp1a2-inh | 0.195 |
| Cyp1a2-sub | 0.198 |
| Cyp2c19-inh | 0.753 |
| Cyp2c19-sub | 0.803 |
| Cl | 7.089 |
| T12 | 0.084 |
| H-ht | 0.79 |
| Dili | 0.937 |
| Roa | 0.61 |
| Fdamdd | 0.115 |
| Skinsen | 0.083 |
| Ec | 0.003 |
| Ei | 0.022 |
| Respiratory | 0.927 |
| Bcf | 0.949 |
| Igc50 | 4.128 |
| Lc50 | 4.937 |
| Lc50dm | 5.127 |
| Nr-ar | 0.007 |
| Nr-ar-lbd | 0.009 |
| Nr-ahr | 0.938 |
| Nr-aromatase | 0.928 |
| Nr-er | 0.849 |
| Nr-er-lbd | 0.011 |
| Nr-ppar-gamma | 0.594 |
| Sr-are | 0.826 |
| Sr-atad5 | 0.207 |
| Sr-hse | 0.285 |
| Sr-mmp | 0.862 |
| Sr-p53 | 0.893 |
| 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 | 0.766 |
| Synth | 2.214 |
| Fsp3 | 0.273 |
| Mce-18 | 47.143 |
| Natural product-likeness | -1.195 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Accepted |
| Goldentriangle | Accepted |