| General Information | |
|---|---|
| ZINC ID | ZINC000299863937 |
| Molecular Weight (Da) | 394 |
| SMILES | CCOCCn1cc(C(=O)NCCc2ccccc2)c(=O)c2cccc(OC)c21 |
| Molecular Formula | C23N2O4 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 110.404 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 29 |
| LogP | 3.431 |
| Activity (Ki) in nM | 363.078 |
| Polar Surface Area (PSA) | 69.56 |
| 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 | 0.73039919 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.3 |
| Ilogp | 3.94 |
| Xlogp3 | 3.88 |
| Wlogp | 3.02 |
| Mlogp | 1.62 |
| Silicos-it log p | 4.24 |
| Consensus log p | 3.34 |
| Esol log s | -4.48 |
| Esol solubility (mg/ml) | 1.31E-02 |
| Esol solubility (mol/l) | 3.32E-05 |
| Esol class | Moderately |
| Ali log s | -5.04 |
| Ali solubility (mg/ml) | 3.61E-03 |
| Ali solubility (mol/l) | 9.16E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -7.51 |
| Silicos-it solubility (mg/ml) | 1.23E-05 |
| Silicos-it solubility (mol/l) | 3.12E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.95 |
| 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 | 3.07 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.456 |
| Logd | 2.903 |
| Logp | 2.891 |
| F (20%) | 0.012 |
| F (30%) | 0.624 |
| Mdck | 2.84E-05 |
| Ppb | 0.8812 |
| Vdss | 1.271 |
| Fu | 0.0461 |
| Cyp1a2-inh | 0.551 |
| Cyp1a2-sub | 0.512 |
| Cyp2c19-inh | 0.925 |
| Cyp2c19-sub | 0.343 |
| Cl | 4.781 |
| T12 | 0.309 |
| H-ht | 0.574 |
| Dili | 0.689 |
| Roa | 0.155 |
| Fdamdd | 0.196 |
| Skinsen | 0.242 |
| Ec | 0.003 |
| Ei | 0.016 |
| Respiratory | 0.05 |
| Bcf | 0.938 |
| Igc50 | 3.756 |
| Lc50 | 4.677 |
| Lc50dm | 5.863 |
| Nr-ar | 0.044 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.721 |
| Nr-aromatase | 0.591 |
| Nr-er | 0.191 |
| Nr-er-lbd | 0.012 |
| Nr-ppar-gamma | 0.017 |
| Sr-are | 0.352 |
| Sr-atad5 | 0.05 |
| Sr-hse | 0.021 |
| Sr-mmp | 0.121 |
| Sr-p53 | 0.04 |
| 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 | 2 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.567 |
| Fsp3 | 2.18 |
| Mce-18 | 0.304 |
| Natural product-likeness | 17 |
| Alarm nmr | -0.917 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Accepted |