| General Information | |
|---|---|
| ZINC ID | ZINC000299860357 |
| Molecular Weight (Da) | 445 |
| SMILES | CCCCCOc1c(OC)ccc2cc(C(=O)N3CCC[C@H](C(=O)OCC)C3)c(O)nc12 |
| Molecular Formula | C24N2O6 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 119.506 |
| HBA | 7 |
| HBD | 1 |
| Rotatable Bonds | 10 |
| Heavy Atoms | 32 |
| LogP | 4.268 |
| Activity (Ki) in nM | 100 |
| Polar Surface Area (PSA) | 98.19 |
| 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 | 0.82923138 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 10 |
| Fraction csp3 | 0.54 |
| Ilogp | 4.11 |
| Xlogp3 | 4.63 |
| Wlogp | 3.55 |
| Mlogp | 2.22 |
| Silicos-it log p | 4.04 |
| Consensus log p | 3.71 |
| Esol log s | -5.02 |
| Esol solubility (mg/ml) | 4.26E-03 |
| Esol solubility (mol/l) | 9.59E-06 |
| Esol class | Moderately |
| Ali log s | -6.42 |
| Ali solubility (mg/ml) | 1.70E-04 |
| Ali solubility (mol/l) | 3.82E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -5.8 |
| Silicos-it solubility (mg/ml) | 6.96E-04 |
| Silicos-it solubility (mol/l) | 1.57E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.72 |
| 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 | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 3.9 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.606 |
| Logd | 3.2 |
| Logp | 3.501 |
| F (20%) | 0.057 |
| F (30%) | 0.029 |
| Mdck | 2.24E-05 |
| Ppb | 0.9099 |
| Vdss | 0.732 |
| Fu | 0.0835 |
| Cyp1a2-inh | 0.546 |
| Cyp1a2-sub | 0.835 |
| Cyp2c19-inh | 0.776 |
| Cyp2c19-sub | 0.43 |
| Cl | 3.841 |
| T12 | 0.336 |
| H-ht | 0.14 |
| Dili | 0.803 |
| Roa | 0.014 |
| Fdamdd | 0.07 |
| Skinsen | 0.153 |
| Ec | 0.003 |
| Ei | 0.015 |
| Respiratory | 0.06 |
| Bcf | 0.779 |
| Igc50 | 3.663 |
| Lc50 | 4.838 |
| Lc50dm | 5.186 |
| Nr-ar | 0.104 |
| Nr-ar-lbd | 0.017 |
| Nr-ahr | 0.274 |
| Nr-aromatase | 0.619 |
| Nr-er | 0.121 |
| Nr-er-lbd | 0.01 |
| Nr-ppar-gamma | 0.018 |
| Sr-are | 0.41 |
| Sr-atad5 | 0.055 |
| Sr-hse | 0.358 |
| Sr-mmp | 0.284 |
| Sr-p53 | 0.311 |
| Vol | 454.27 |
| Dense | 0.978 |
| Flex | 20 |
| Nstereo | 0.55 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.469 |
| Fsp3 | 2.872 |
| Mce-18 | 0.542 |
| Natural product-likeness | 62.135 |
| Alarm nmr | -0.872 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Accepted |
| Goldentriangle | Rejected |