| General Information | |
|---|---|
| ZINC ID | ZINC000013817263 |
| Molecular Weight (Da) | 442 |
| SMILES | CCCCCOc1cc(/C=C/C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)OC)ccc1OC |
| Molecular Formula | C25N1O6 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 122.84 |
| HBA | 6 |
| HBD | 2 |
| Rotatable Bonds | 13 |
| Heavy Atoms | 32 |
| LogP | 4.631 |
| Activity (Ki) in nM | 120.226 |
| Polar Surface Area (PSA) | 94.09 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 1.0406996 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.36 |
| Ilogp | 4.24 |
| Xlogp3 | 4.92 |
| Wlogp | 3.77 |
| Mlogp | 2.55 |
| Silicos-it log p | 4.95 |
| Consensus log p | 4.09 |
| Esol log s | -5.03 |
| Esol solubility (mg/ml) | 0.00412 |
| Esol solubility (mol/l) | 0.00000932 |
| Esol class | Moderately |
| Ali log s | -6.63 |
| Ali solubility (mg/ml) | 0.000103 |
| Ali solubility (mol/l) | 0.00000023 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.72 |
| Silicos-it solubility (mg/ml) | 0.0000845 |
| Silicos-it solubility (mol/l) | 0.00000019 |
| 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 | 1 |
| Egan number of violations | 0 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 1 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 3.96 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.776 |
| Logd | 3.752 |
| Logp | 3.653 |
| F (20%) | 0.871 |
| F (30%) | 0.249 |
| Mdck | 1.99E-05 |
| Ppb | 0.9841 |
| Vdss | 0.312 |
| Fu | 0.0108 |
| Cyp1a2-inh | 0.528 |
| Cyp1a2-sub | 0.929 |
| Cyp2c19-inh | 0.931 |
| Cyp2c19-sub | 0.541 |
| Cl | 11.857 |
| T12 | 0.814 |
| H-ht | 0.469 |
| Dili | 0.737 |
| Roa | 0.203 |
| Fdamdd | 0.071 |
| Skinsen | 0.426 |
| Ec | 0.003 |
| Ei | 0.013 |
| Respiratory | 0.032 |
| Bcf | 1.033 |
| Igc50 | 4.77 |
| Lc50 | 5.323 |
| Lc50dm | 5.83 |
| Nr-ar | 0.206 |
| Nr-ar-lbd | 0.249 |
| Nr-ahr | 0.455 |
| Nr-aromatase | 0.214 |
| Nr-er | 0.735 |
| Nr-er-lbd | 0.58 |
| Nr-ppar-gamma | 0.972 |
| Sr-are | 0.558 |
| Sr-atad5 | 0.109 |
| Sr-hse | 0.035 |
| Sr-mmp | 0.769 |
| Sr-p53 | 0.528 |
| Vol | 463.853 |
| Dense | 0.951 |
| Flex | 0.933 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 2 |
| Qed | 0.3 |
| Synth | 2.546 |
| Fsp3 | 0.4 |
| Mce-18 | 14 |
| Natural product-likeness | 0.146 |
| Alarm nmr | 3 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |