| General Information | |
|---|---|
| ZINC ID | ZINC000040974337 |
| Molecular Weight (Da) | 362 |
| SMILES | CC(C)(O)Cn1c(=O)n(C(=O)N[C@H](C(N)=O)C(C)(C)C)c2ccccc21 |
| Molecular Formula | C18N4O4 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 93.507 |
| HBA | 4 |
| HBD | 3 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 26 |
| LogP | 2.984 |
| Activity (Ki) in nM | 194.984 |
| 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 | |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | - |
| Plasma protein binding | 0.59335887 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.5 |
| Ilogp | 2.8 |
| Xlogp3 | 1.73 |
| Wlogp | 1.03 |
| Mlogp | 1.53 |
| Silicos-it log p | 0.43 |
| Consensus log p | 1.51 |
| Esol log s | -2.97 |
| Esol solubility (mg/ml) | 3.87E-01 |
| Esol solubility (mol/l) | 1.07E-03 |
| Esol class | Soluble |
| Ali log s | -3.85 |
| Ali solubility (mg/ml) | 5.09E-02 |
| Ali solubility (mol/l) | 1.40E-04 |
| Ali class | Soluble |
| Silicos-it logsw | -2.62 |
| Silicos-it solubility (mg/ml) | 8.65E-01 |
| Silicos-it solubility (mol/l) | 2.39E-03 |
| Silicos-it class | Soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.28 |
| 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 | 1 |
| Synthetic accessibility | 3.66 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.04 |
| Logd | 1.981 |
| Logp | 2.166 |
| F (20%) | 0.009 |
| F (30%) | 0.003 |
| Mdck | 1.98E-05 |
| Ppb | 0.5469 |
| Vdss | 0.477 |
| Fu | 0.4575 |
| Cyp1a2-inh | 0.014 |
| Cyp1a2-sub | 0.089 |
| Cyp2c19-inh | 0.059 |
| Cyp2c19-sub | 0.482 |
| Cl | 3.746 |
| T12 | 0.692 |
| H-ht | 0.242 |
| Dili | 0.21 |
| Roa | 0.007 |
| Fdamdd | 0.034 |
| Skinsen | 0.062 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.034 |
| Bcf | 0.665 |
| Igc50 | 2.111 |
| Lc50 | 3.008 |
| Lc50dm | 3.22 |
| Nr-ar | 0.018 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.192 |
| Nr-aromatase | 0.008 |
| Nr-er | 0.116 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.006 |
| Sr-are | 0.109 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.008 |
| Sr-mmp | 0.418 |
| Sr-p53 | 0.027 |
| Vol | 366.1 |
| Dense | 0.989 |
| Flex | 13 |
| Nstereo | 0.538 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 2 |
| Synth | 0.752 |
| Fsp3 | 3.144 |
| Mce-18 | 0.5 |
| Natural product-likeness | 40 |
| Alarm nmr | -0.179 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Accepted |
| Goldentriangle | Accepted |