| General Information | |
|---|---|
| ZINC ID | ZINC000096929214 |
| Molecular Weight (Da) | 276 |
| SMILES | CCCCn1c2c(cc(C(N)=O)c1=O)CCCCCC2 |
| Molecular Formula | C16N2O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 79.826 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 20 |
| LogP | 3.603 |
| Activity (Ki) in nM | 39.811 |
| Polar Surface Area (PSA) | 65.09 |
| 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 | 0.52162742 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.62 |
| Ilogp | 2.95 |
| Xlogp3 | 3.11 |
| Wlogp | 2.41 |
| Mlogp | 2.36 |
| Silicos-it log p | 3.08 |
| Consensus log p | 2.78 |
| Esol log s | -3.47 |
| Esol solubility (mg/ml) | 9.35E-02 |
| Esol solubility (mol/l) | 3.38E-04 |
| Esol class | Soluble |
| Ali log s | -4.15 |
| Ali solubility (mg/ml) | 1.98E-02 |
| Ali solubility (mol/l) | 7.16E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -3.96 |
| Silicos-it solubility (mg/ml) | 3.00E-02 |
| Silicos-it solubility (mol/l) | 1.09E-04 |
| Silicos-it class | Soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.78 |
| 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 | 2.84 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.996 |
| Logd | 3.045 |
| Logp | 3.253 |
| F (20%) | 0.971 |
| F (30%) | 0.995 |
| Mdck | 2.64E-05 |
| Ppb | 0.9259 |
| Vdss | 0.715 |
| Fu | 0.0819 |
| Cyp1a2-inh | 0.868 |
| Cyp1a2-sub | 0.808 |
| Cyp2c19-inh | 0.696 |
| Cyp2c19-sub | 0.095 |
| Cl | 5.054 |
| T12 | 0.086 |
| H-ht | 0.605 |
| Dili | 0.421 |
| Roa | 0.17 |
| Fdamdd | 0.174 |
| Skinsen | 0.159 |
| Ec | 0.003 |
| Ei | 0.07 |
| Respiratory | 0.28 |
| Bcf | 1.093 |
| Igc50 | 4.474 |
| Lc50 | 4.715 |
| Lc50dm | 4.455 |
| Nr-ar | 0.059 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.567 |
| Nr-aromatase | 0.04 |
| Nr-er | 0.126 |
| Nr-er-lbd | 0.015 |
| Nr-ppar-gamma | 0.391 |
| Sr-are | 0.249 |
| Sr-atad5 | 0.011 |
| Sr-hse | 0.032 |
| Sr-mmp | 0.152 |
| Sr-p53 | 0.033 |
| Vol | 297.207 |
| Dense | 0.929 |
| Flex | 15 |
| Nstereo | 0.267 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 0 |
| Synth | 0.917 |
| Fsp3 | 2.321 |
| Mce-18 | 0.625 |
| Natural product-likeness | 29.538 |
| Alarm nmr | -0.874 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |