| General Information | |
|---|---|
| ZINC ID | ZINC000197592029 |
| Molecular Weight (Da) | 394 |
| SMILES | CCCCOc1c(OC)ccc2cc(C(=O)NCCc3ccccc3)c(=O)[nH]c12 |
| Molecular Formula | C23N2O4 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 113.02 |
| HBA | 4 |
| HBD | 2 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 29 |
| LogP | 4.122 |
| Activity (Ki) in nM | 0.331 |
| Polar Surface Area (PSA) | 80.42 |
| 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 | 0.87619191 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.3 |
| Ilogp | 3.36 |
| Xlogp3 | 4.52 |
| Wlogp | 3.69 |
| Mlogp | 2.7 |
| Silicos-it log p | 5.28 |
| Consensus log p | 3.91 |
| Esol log s | -4.88 |
| Esol solubility (mg/ml) | 5.18E-03 |
| Esol solubility (mol/l) | 1.31E-05 |
| Esol class | Moderately |
| Ali log s | -5.93 |
| Ali solubility (mg/ml) | 4.63E-04 |
| Ali solubility (mol/l) | 1.17E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -8.33 |
| Silicos-it solubility (mg/ml) | 1.84E-06 |
| Silicos-it solubility (mol/l) | 4.67E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.5 |
| 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 | 3 |
| Synthetic accessibility | 3.03 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.386 |
| Logd | 3.701 |
| Logp | 3.847 |
| F (20%) | 0.003 |
| F (30%) | 0.012 |
| Mdck | 1.73E-05 |
| Ppb | 0.9825 |
| Vdss | 0.531 |
| Fu | 0.0088 |
| Cyp1a2-inh | 0.871 |
| Cyp1a2-sub | 0.77 |
| Cyp2c19-inh | 0.953 |
| Cyp2c19-sub | 0.139 |
| Cl | 5.71 |
| T12 | 0.541 |
| H-ht | 0.48 |
| Dili | 0.943 |
| Roa | 0.026 |
| Fdamdd | 0.527 |
| Skinsen | 0.162 |
| Ec | 0.003 |
| Ei | 0.013 |
| Respiratory | 0.135 |
| Bcf | 0.839 |
| Igc50 | 3.856 |
| Lc50 | 4.993 |
| Lc50dm | 5.708 |
| Nr-ar | 0.013 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.853 |
| Nr-aromatase | 0.754 |
| Nr-er | 0.234 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.053 |
| Sr-are | 0.532 |
| Sr-atad5 | 0.696 |
| Sr-hse | 0.186 |
| Sr-mmp | 0.433 |
| Sr-p53 | 0.686 |
| Vol | 414.121 |
| Dense | 0.952 |
| Flex | 19 |
| Nstereo | 0.526 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.543 |
| Fsp3 | 2.153 |
| Mce-18 | 0.304 |
| Natural product-likeness | 17 |
| Alarm nmr | -0.683 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Accepted |
| Goldentriangle | Accepted |