| General Information | |
|---|---|
| ZINC ID | ZINC000040379055 |
| Molecular Weight (Da) | 376 |
| SMILES | CC(C)(O)CCn1c(=O)n(C(=O)N[C@H](C(N)=O)C(C)(C)C)c2ccccc21 |
| Molecular Formula | C19N4O4 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 98.372 |
| HBA | 4 |
| HBD | 3 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 27 |
| LogP | 3.047 |
| Activity (Ki) in nM | 1.995 |
| Polar Surface Area (PSA) | 119.35 |
| 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 | 0.63376426 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.53 |
| Ilogp | 2.86 |
| Xlogp3 | 2.08 |
| Wlogp | 1.42 |
| Mlogp | 1.77 |
| Silicos-it log p | 0.84 |
| Consensus log p | 1.79 |
| Esol log s | -3.2 |
| Esol solubility (mg/ml) | 0.236 |
| Esol solubility (mol/l) | 0.000627 |
| Esol class | Soluble |
| Ali log s | -4.22 |
| Ali solubility (mg/ml) | 0.0229 |
| Ali solubility (mol/l) | 0.0000608 |
| Ali class | Moderately |
| Silicos-it logsw | -3.02 |
| Silicos-it solubility (mg/ml) | 0.363 |
| Silicos-it solubility (mol/l) | 0.000964 |
| Silicos-it class | Soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.12 |
| 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 | 3.72 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.907 |
| Logd | 2.048 |
| Logp | 2.199 |
| F (20%) | 0.008 |
| F (30%) | 0.003 |
| Mdck | 1.64E-05 |
| Ppb | 0.5874 |
| Vdss | 0.559 |
| Fu | 0.4228 |
| Cyp1a2-inh | 0.013 |
| Cyp1a2-sub | 0.107 |
| Cyp2c19-inh | 0.087 |
| Cyp2c19-sub | 0.502 |
| Cl | 3.729 |
| T12 | 0.697 |
| H-ht | 0.132 |
| Dili | 0.235 |
| Roa | 0.007 |
| Fdamdd | 0.033 |
| Skinsen | 0.053 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.033 |
| Bcf | 0.693 |
| Igc50 | 2.242 |
| Lc50 | 3.148 |
| Lc50dm | 3.148 |
| Nr-ar | 0.018 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.204 |
| Nr-aromatase | 0.007 |
| Nr-er | 0.128 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.004 |
| Sr-are | 0.165 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.008 |
| Sr-mmp | 0.41 |
| Sr-p53 | 0.023 |
| Vol | 383.396 |
| Dense | 0.981 |
| 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 | 0 |
| Toxicophores | 2 |
| Qed | 0.731 |
| Synth | 3.175 |
| Fsp3 | 0.526 |
| Mce-18 | 40 |
| Natural product-likeness | -0.033 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Accepted |