| General Information | |
|---|---|
| ZINC ID | ZINC000040425441 |
| Molecular Weight (Da) | 360 |
| SMILES | CC(C)CCn1c(=O)n(C(=O)N[C@H](C(N)=O)C(C)(C)C)c2ccccc21 |
| Molecular Formula | C19N4O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 96.581 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 26 |
| LogP | 4.522 |
| Activity (Ki) in nM | 69.1831 |
| Polar Surface Area (PSA) | 99.12 |
| 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 | 0.68 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.53 |
| Ilogp | 3.31 |
| Xlogp3 | 3.48 |
| Wlogp | 2.31 |
| Mlogp | 2.56 |
| Silicos-it log p | 1.58 |
| Consensus log p | 2.65 |
| Esol log s | -4 |
| Esol solubility (mg/ml) | 0.0364 |
| Esol solubility (mol/l) | 0.000101 |
| Esol class | Soluble |
| Ali log s | -5.24 |
| Ali solubility (mg/ml) | 0.00206 |
| Ali solubility (mol/l) | 0.0000057 |
| Ali class | Moderately |
| Silicos-it logsw | -3.6 |
| Silicos-it solubility (mg/ml) | 0.0901 |
| Silicos-it solubility (mol/l) | 0.00025 |
| Silicos-it class | Soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.03 |
| 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 | 3.66 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.1 |
| Logd | 3.707 |
| Logp | 3.689 |
| F (20%) | 0.037 |
| F (30%) | 0.003 |
| Mdck | - |
| Ppb | 76.80% |
| Vdss | 0.697 |
| Fu | 16.68% |
| Cyp1a2-inh | 0.039 |
| Cyp1a2-sub | 0.132 |
| Cyp2c19-inh | 0.422 |
| Cyp2c19-sub | 0.721 |
| Cl | 4.878 |
| T12 | 0.574 |
| H-ht | 0.27 |
| Dili | 0.482 |
| Roa | 0.01 |
| Fdamdd | 0.055 |
| Skinsen | 0.078 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.153 |
| Bcf | 0.921 |
| Igc50 | 3.246 |
| Lc50 | 4.73 |
| Lc50dm | 4.449 |
| Nr-ar | 0.017 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.265 |
| Nr-aromatase | 0.009 |
| Nr-er | 0.15 |
| Nr-er-lbd | 0.019 |
| Nr-ppar-gamma | 0.007 |
| Sr-are | 0.099 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.112 |
| Sr-mmp | 0.357 |
| Sr-p53 | 0.017 |
| Vol | 374.606 |
| Dense | 0.962 |
| Flex | 0.615 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.856 |
| Synth | 2.992 |
| Fsp3 | 0.526 |
| Mce-18 | 36 |
| Natural product-likeness | -0.466 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Accepted |
| Goldentriangle | Accepted |