| General Information | |
|---|---|
| ZINC ID | ZINC000299861424 |
| Molecular Weight (Da) | 441 |
| SMILES | CCOCCn1cc(C(=O)NC23C[C@H]4C[C@@H](CC(O)(C4)C2)C3)c(=O)c2cccc(OC)c21 |
| Molecular Formula | C25N2O5 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 118.29 |
| HBA | 5 |
| HBD | 2 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 32 |
| LogP | 2.33 |
| Activity (Ki) in nM | 0.794 |
| Polar Surface Area (PSA) | 89.79 |
| 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 | 0.8085891 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 10 |
| Fraction csp3 | 0.6 |
| Ilogp | 3.4 |
| Xlogp3 | 2.62 |
| Wlogp | 2.86 |
| Mlogp | 1.46 |
| Silicos-it log p | 3.6 |
| Consensus log p | 2.79 |
| Esol log s | -3.93 |
| Esol solubility (mg/ml) | 5.23E-02 |
| Esol solubility (mol/l) | 1.19E-04 |
| Esol class | Soluble |
| Ali log s | -4.16 |
| Ali solubility (mg/ml) | 3.08E-02 |
| Ali solubility (mol/l) | 6.99E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -5.85 |
| Silicos-it solubility (mg/ml) | 6.27E-04 |
| Silicos-it solubility (mol/l) | 1.42E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.13 |
| 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 | 2 |
| Synthetic accessibility | 5.56 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.759 |
| Logd | 2.297 |
| Logp | 2.916 |
| F (20%) | 0.526 |
| F (30%) | 0.046 |
| Mdck | 1.92E-05 |
| Ppb | 0.5541 |
| Vdss | 0.737 |
| Fu | 0.3381 |
| Cyp1a2-inh | 0.079 |
| Cyp1a2-sub | 0.489 |
| Cyp2c19-inh | 0.175 |
| Cyp2c19-sub | 0.388 |
| Cl | 4.986 |
| T12 | 0.116 |
| H-ht | 0.768 |
| Dili | 0.875 |
| Roa | 0.125 |
| Fdamdd | 0.966 |
| Skinsen | 0.072 |
| Ec | 0.003 |
| Ei | 0.016 |
| Respiratory | 0.238 |
| Bcf | 0.608 |
| Igc50 | 2.922 |
| Lc50 | 4.017 |
| Lc50dm | 4.716 |
| Nr-ar | 0.173 |
| Nr-ar-lbd | 0.007 |
| Nr-ahr | 0.72 |
| Nr-aromatase | 0.016 |
| Nr-er | 0.242 |
| Nr-er-lbd | 0.004 |
| Nr-ppar-gamma | 0.009 |
| Sr-are | 0.576 |
| Sr-atad5 | 0.042 |
| Sr-hse | 0.526 |
| Sr-mmp | 0.473 |
| Sr-p53 | 0.835 |
| Vol | 448.3 |
| Dense | 0.982 |
| Flex | 25 |
| Nstereo | 0.32 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 2 |
| Synth | 0.647 |
| Fsp3 | 4.617 |
| Mce-18 | 0.6 |
| Natural product-likeness | 105 |
| Alarm nmr | -0.749 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Rejected |