| General Information | |
|---|---|
| ZINC ID | ZINC000096908246 |
| Molecular Weight (Da) | 387 |
| SMILES | CCCCCn1cc(C(=O)NC2CCCCC2)c(=O)n2nc(C(C)(C)C)cc12 |
| Molecular Formula | C22N4O2 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 112.072 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 28 |
| LogP | 4.883 |
| Activity (Ki) in nM | 12.303 |
| Polar Surface Area (PSA) | 68.92 |
| 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 | 0.74338322 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.68 |
| Ilogp | 4.41 |
| Xlogp3 | 5.24 |
| Wlogp | 4.05 |
| Mlogp | 3.7 |
| Silicos-it log p | 3.57 |
| Consensus log p | 4.19 |
| Esol log s | -5.25 |
| Esol solubility (mg/ml) | 0.00219 |
| Esol solubility (mol/l) | 0.00000566 |
| Esol class | Moderately |
| Ali log s | -6.43 |
| Ali solubility (mg/ml) | 0.000145 |
| Ali solubility (mol/l) | 0.00000037 |
| Ali class | Poorly sol |
| Silicos-it logsw | -5.38 |
| Silicos-it solubility (mg/ml) | 0.0016 |
| Silicos-it solubility (mol/l) | 0.00000415 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.94 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 3.57 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.65 |
| Logd | 4.195 |
| Logp | 4.773 |
| F (20%) | 0.78 |
| F (30%) | 0.896 |
| Mdck | 2.11E-05 |
| Ppb | 0.8884 |
| Vdss | 1.518 |
| Fu | 0.091 |
| Cyp1a2-inh | 0.334 |
| Cyp1a2-sub | 0.739 |
| Cyp2c19-inh | 0.78 |
| Cyp2c19-sub | 0.611 |
| Cl | 8.103 |
| T12 | 0.132 |
| H-ht | 0.165 |
| Dili | 0.233 |
| Roa | 0.026 |
| Fdamdd | 0.85 |
| Skinsen | 0.149 |
| Ec | 0.003 |
| Ei | 0.018 |
| Respiratory | 0.186 |
| Bcf | 0.704 |
| Igc50 | 4.259 |
| Lc50 | 4.476 |
| Lc50dm | 4.418 |
| Nr-ar | 0.007 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.033 |
| Nr-aromatase | 0.682 |
| Nr-er | 0.264 |
| Nr-er-lbd | 0.007 |
| Nr-ppar-gamma | 0.189 |
| Sr-are | 0.731 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.381 |
| Sr-mmp | 0.755 |
| Sr-p53 | 0.171 |
| Vol | 411.784 |
| Dense | 0.938 |
| Flex | 0.444 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 0.762 |
| Synth | 2.705 |
| Fsp3 | 0.682 |
| Mce-18 | 46.486 |
| Natural product-likeness | -1.177 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |