| General Information | |
|---|---|
| ZINC ID | ZINC000040428930 |
| Molecular Weight (Da) | 361 |
| SMILES | CN(C)CCn1c(=O)n(C(=O)N[C@H](C(N)=O)C(C)(C)C)c2ccccc21 |
| Molecular Formula | C18N5O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 96.178 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 26 |
| LogP | 3.08 |
| Activity (Ki) in nM | 338.844 |
| Polar Surface Area (PSA) | 102.36 |
| 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 | 0.34171468 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.5 |
| Ilogp | 3.22 |
| Xlogp3 | 1.83 |
| Wlogp | 0.82 |
| Mlogp | 1.53 |
| Silicos-it log p | 0.14 |
| Consensus log p | 1.51 |
| Esol log s | -2.96 |
| Esol solubility (mg/ml) | 3.95E-01 |
| Esol solubility (mol/l) | 1.09E-03 |
| Esol class | Soluble |
| Ali log s | -3.6 |
| Ali solubility (mg/ml) | 9.08E-02 |
| Ali solubility (mol/l) | 2.51E-04 |
| Ali class | Soluble |
| Silicos-it logsw | -2.89 |
| Silicos-it solubility (mg/ml) | 4.66E-01 |
| Silicos-it solubility (mol/l) | 1.29E-03 |
| Silicos-it class | Soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.21 |
| 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 | 3.74 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.433 |
| Logd | 1.982 |
| Logp | 1.941 |
| F (20%) | 0.007 |
| F (30%) | 0.004 |
| Mdck | 7.80E-06 |
| Ppb | 0.5655 |
| Vdss | 1.535 |
| Fu | 0.5318 |
| Cyp1a2-inh | 0.011 |
| Cyp1a2-sub | 0.171 |
| Cyp2c19-inh | 0.026 |
| Cyp2c19-sub | 0.823 |
| Cl | 3.869 |
| T12 | 0.628 |
| H-ht | 0.113 |
| Dili | 0.129 |
| Roa | 0.045 |
| Fdamdd | 0.049 |
| Skinsen | 0.1 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.468 |
| Bcf | 0.616 |
| Igc50 | 2.242 |
| Lc50 | 3.814 |
| Lc50dm | 4.028 |
| Nr-ar | 0.049 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.021 |
| Nr-aromatase | 0.003 |
| Nr-er | 0.23 |
| Nr-er-lbd | 0.007 |
| Nr-ppar-gamma | 0.004 |
| Sr-are | 0.054 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.008 |
| Sr-mmp | 0.049 |
| Sr-p53 | 0.012 |
| Vol | 368.307 |
| Dense | 0.981 |
| Flex | 13 |
| Nstereo | 0.615 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 2 |
| Toxicophores | 0 |
| Qed | 2 |
| Synth | 0.823 |
| Fsp3 | 3.021 |
| Mce-18 | 0.5 |
| Natural product-likeness | 36 |
| Alarm nmr | -0.727 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 2 |
| Gsk | Accepted |
| Goldentriangle | Accepted |