| General Information | |
|---|---|
| ZINC ID | ZINC000299864334 |
| Molecular Weight (Da) | 361 |
| SMILES | CCCCOc1c(OC)ccc2cc(C(=O)N[C@@H](C)C(C)C)c(=O)oc12 |
| Molecular Formula | C20N1O5 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 98.159 |
| HBA | 5 |
| HBD | 1 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 26 |
| LogP | 4.085 |
| Activity (Ki) in nM | 28.184 |
| Polar Surface Area (PSA) | 77.77 |
| 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 | 0.88769418 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 10 |
| Fraction csp3 | 0.5 |
| Ilogp | 3.42 |
| Xlogp3 | 4.9 |
| Wlogp | 3.75 |
| Mlogp | 2.26 |
| Silicos-it log p | 4.48 |
| Consensus log p | 3.76 |
| Esol log s | -4.86 |
| Esol solubility (mg/ml) | 5.01E-03 |
| Esol solubility (mol/l) | 1.39E-05 |
| Esol class | Moderately |
| Ali log s | -6.27 |
| Ali solubility (mg/ml) | 1.95E-04 |
| Ali solubility (mol/l) | 5.38E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.29 |
| Silicos-it solubility (mg/ml) | 1.84E-04 |
| Silicos-it solubility (mol/l) | 5.09E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.03 |
| 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 | 1 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 4.08 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.815 |
| Logd | 3.531 |
| Logp | 3.665 |
| F (20%) | 0.003 |
| F (30%) | 0.031 |
| Mdck | 2.27E-05 |
| Ppb | 0.9255 |
| Vdss | 0.696 |
| Fu | 0.0524 |
| Cyp1a2-inh | 0.768 |
| Cyp1a2-sub | 0.87 |
| Cyp2c19-inh | 0.755 |
| Cyp2c19-sub | 0.687 |
| Cl | 4.133 |
| T12 | 0.226 |
| H-ht | 0.93 |
| Dili | 0.967 |
| Roa | 0.055 |
| Fdamdd | 0.184 |
| Skinsen | 0.115 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.051 |
| Bcf | 1.444 |
| Igc50 | 3.524 |
| Lc50 | 4.462 |
| Lc50dm | 4.91 |
| Nr-ar | 0.139 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.814 |
| Nr-aromatase | 0.832 |
| Nr-er | 0.154 |
| Nr-er-lbd | 0.009 |
| Nr-ppar-gamma | 0.057 |
| Sr-are | 0.356 |
| Sr-atad5 | 0.012 |
| Sr-hse | 0.017 |
| Sr-mmp | 0.311 |
| Sr-p53 | 0.343 |
| Vol | 376.492 |
| Dense | 0.959 |
| Flex | 13 |
| Nstereo | 0.692 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.572 |
| Fsp3 | 2.772 |
| Mce-18 | 0.5 |
| Natural product-likeness | 30 |
| Alarm nmr | -0.414 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Accepted |
| Goldentriangle | Accepted |