| General Information | |
|---|---|
| ZINC ID | ZINC000095594826 |
| Molecular Weight (Da) | 344 |
| SMILES | CCCCn1cc(C(=O)NC2CCCCC2)c(=O)c2c(C)nn(C)c21 |
| Molecular Formula | C19N4O2 |
| Action | Partial Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 98.765 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 25 |
| LogP | 3.078 |
| Activity (Ki) in nM | 138.038 |
| 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 | 0.72664451 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.63 |
| Ilogp | 2.96 |
| Xlogp3 | 3.29 |
| Wlogp | 2.91 |
| Mlogp | 2.21 |
| Silicos-it log p | 2.87 |
| Consensus log p | 2.85 |
| Esol log s | -3.92 |
| Esol solubility (mg/ml) | 0.0415 |
| Esol solubility (mol/l) | 0.000121 |
| Esol class | Soluble |
| Ali log s | -4.41 |
| Ali solubility (mg/ml) | 0.0133 |
| Ali solubility (mol/l) | 0.0000387 |
| Ali class | Moderately |
| Silicos-it logsw | -4.57 |
| Silicos-it solubility (mg/ml) | 0.00923 |
| Silicos-it solubility (mol/l) | 0.0000268 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.07 |
| 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 | 3.11 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.778 |
| Logd | 2.919 |
| Logp | 3.144 |
| F (20%) | 0.004 |
| F (30%) | 0.008 |
| Mdck | 2.41E-05 |
| Ppb | 0.8541 |
| Vdss | 1.881 |
| Fu | 0.109 |
| Cyp1a2-inh | 0.641 |
| Cyp1a2-sub | 0.875 |
| Cyp2c19-inh | 0.602 |
| Cyp2c19-sub | 0.637 |
| Cl | 5.607 |
| T12 | 0.069 |
| H-ht | 0.348 |
| Dili | 0.342 |
| Roa | 0.064 |
| Fdamdd | 0.443 |
| Skinsen | 0.065 |
| Ec | 0.003 |
| Ei | 0.017 |
| Respiratory | 0.264 |
| Bcf | 0.647 |
| Igc50 | 3.344 |
| Lc50 | 3.349 |
| Lc50dm | 4.346 |
| Nr-ar | 0.019 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.184 |
| Nr-aromatase | 0.359 |
| Nr-er | 0.167 |
| Nr-er-lbd | 0.018 |
| Nr-ppar-gamma | 0.256 |
| Sr-are | 0.631 |
| Sr-atad5 | 0.006 |
| Sr-hse | 0.15 |
| Sr-mmp | 0.234 |
| Sr-p53 | 0.194 |
| Vol | 359.896 |
| Dense | 0.956 |
| Flex | 0.333 |
| 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 | 0.907 |
| Synth | 2.571 |
| Fsp3 | 0.632 |
| Mce-18 | 42.968 |
| Natural product-likeness | -1.355 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Accepted |