| General Information | |
|---|---|
| ZINC ID | ZINC000103263575 |
| Molecular Weight (Da) | 348 |
| SMILES | CCOC(=O)CCCn1cccc(C(=O)NC2CCCCCC2)c1=O |
| Molecular Formula | C19N2O4 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 94.931 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 25 |
| LogP | 3.018 |
| Activity (Ki) in nM | 1819.701 |
| Polar Surface Area (PSA) | 77.4 |
| 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 | 0.65302312 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.63 |
| Ilogp | 3.14 |
| Xlogp3 | 2.78 |
| Wlogp | 2.64 |
| Mlogp | 2.16 |
| Silicos-it log p | 2.98 |
| Consensus log p | 2.74 |
| Esol log s | -3.34 |
| Esol solubility (mg/ml) | 1.61E-01 |
| Esol solubility (mol/l) | 4.62E-04 |
| Esol class | Soluble |
| Ali log s | -4.06 |
| Ali solubility (mg/ml) | 3.02E-02 |
| Ali solubility (mol/l) | 8.68E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -4.48 |
| Silicos-it solubility (mg/ml) | 1.15E-02 |
| Silicos-it solubility (mol/l) | 3.31E-05 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.45 |
| 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 | 2.76 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.789 |
| Logd | 2.615 |
| Logp | 2.731 |
| F (20%) | 0.185 |
| F (30%) | 0.927 |
| Mdck | 3.87E-05 |
| Ppb | 0.7178 |
| Vdss | 0.74 |
| Fu | 0.2609 |
| Cyp1a2-inh | 0.433 |
| Cyp1a2-sub | 0.174 |
| Cyp2c19-inh | 0.765 |
| Cyp2c19-sub | 0.121 |
| Cl | 5.533 |
| T12 | 0.377 |
| H-ht | 0.346 |
| Dili | 0.333 |
| Roa | 0.133 |
| Fdamdd | 0.282 |
| Skinsen | 0.546 |
| Ec | 0.003 |
| Ei | 0.022 |
| Respiratory | 0.028 |
| Bcf | 0.417 |
| Igc50 | 3.55 |
| Lc50 | 4.176 |
| Lc50dm | 4.402 |
| Nr-ar | 0.261 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.016 |
| Nr-aromatase | 0.637 |
| Nr-er | 0.168 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.537 |
| Sr-are | 0.224 |
| Sr-atad5 | 0.013 |
| Sr-hse | 0.388 |
| Sr-mmp | 0.233 |
| Sr-p53 | 0.152 |
| Vol | 364.039 |
| Dense | 0.956 |
| Flex | 16 |
| Nstereo | 0.562 |
| 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 | 0.607 |
| Fsp3 | 2.137 |
| Mce-18 | 0.632 |
| Natural product-likeness | 29.419 |
| Alarm nmr | -1.214 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Accepted |