| General Information | |
|---|---|
| ZINC ID | ZINC000103263585 |
| Molecular Weight (Da) | 276 |
| SMILES | CCCn1cccc(C(=O)NC2CCC(C)CC2)c1=O |
| Molecular Formula | C16N2O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 79.096 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 20 |
| LogP | 3.061 |
| Activity (Ki) in nM | 588.844 |
| Polar Surface Area (PSA) | 51.1 |
| 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 | 0.75341081 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.62 |
| Ilogp | 2.72 |
| Xlogp3 | 2.83 |
| Wlogp | 2.57 |
| Mlogp | 2.36 |
| Silicos-it log p | 2.56 |
| Consensus log p | 2.61 |
| Esol log s | -3.23 |
| Esol solubility (mg/ml) | 1.63E-01 |
| Esol solubility (mol/l) | 5.91E-04 |
| Esol class | Soluble |
| Ali log s | -3.56 |
| Ali solubility (mg/ml) | 7.59E-02 |
| Ali solubility (mol/l) | 2.75E-04 |
| Ali class | Soluble |
| Silicos-it logsw | -3.9 |
| Silicos-it solubility (mg/ml) | 3.51E-02 |
| Silicos-it solubility (mol/l) | 1.27E-04 |
| Silicos-it class | Soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.98 |
| 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 | 3.1 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.019 |
| Logd | 3.131 |
| Logp | 3.062 |
| F (20%) | 0.012 |
| F (30%) | 0.036 |
| Mdck | 2.74E-05 |
| Ppb | 0.7839 |
| Vdss | 0.937 |
| Fu | 0.1487 |
| Cyp1a2-inh | 0.397 |
| Cyp1a2-sub | 0.311 |
| Cyp2c19-inh | 0.671 |
| Cyp2c19-sub | 0.436 |
| Cl | 5.638 |
| T12 | 0.129 |
| H-ht | 0.645 |
| Dili | 0.388 |
| Roa | 0.317 |
| Fdamdd | 0.087 |
| Skinsen | 0.298 |
| Ec | 0.004 |
| Ei | 0.049 |
| Respiratory | 0.041 |
| Bcf | 0.5 |
| Igc50 | 3.006 |
| Lc50 | 3.327 |
| Lc50dm | 4.142 |
| Nr-ar | 0.094 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.019 |
| Nr-aromatase | 0.053 |
| Nr-er | 0.135 |
| Nr-er-lbd | 0.011 |
| Nr-ppar-gamma | 0.02 |
| Sr-are | 0.13 |
| Sr-atad5 | 0.006 |
| Sr-hse | 0.132 |
| Sr-mmp | 0.147 |
| Sr-p53 | 0.028 |
| Vol | 297.207 |
| Dense | 0.929 |
| Flex | 14 |
| Nstereo | 0.357 |
| 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 | 0.919 |
| Fsp3 | 2.121 |
| Mce-18 | 0.625 |
| Natural product-likeness | 29.538 |
| Alarm nmr | -1.44 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |