| General Information | |
|---|---|
| ZINC ID | ZINC000211043960 |
| Molecular Weight (Da) | 303 |
| SMILES | CCCCOc1cccc2cc(C(=O)NC(C)C)c(=O)oc12 |
| Molecular Formula | C17N1O4 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 82.7 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 22 |
| LogP | 3.258 |
| Activity (Ki) in nM | 102.329 |
| Polar Surface Area (PSA) | 68.54 |
| 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 | 1.05854094 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 10 |
| Fraction csp3 | 0.41 |
| Ilogp | 3.21 |
| Xlogp3 | 3.97 |
| Wlogp | 3.11 |
| Mlogp | 2.11 |
| Silicos-it log p | 3.75 |
| Consensus log p | 3.23 |
| Esol log s | -4.1 |
| Esol solubility (mg/ml) | 2.43E-02 |
| Esol solubility (mol/l) | 8.01E-05 |
| Esol class | Moderately |
| Ali log s | -5.11 |
| Ali solubility (mg/ml) | 2.35E-03 |
| Ali solubility (mol/l) | 7.76E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -5.76 |
| Silicos-it solubility (mg/ml) | 5.22E-04 |
| Silicos-it solubility (mol/l) | 1.72E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.33 |
| 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 | 1 |
| Synthetic accessibility | 3.24 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.202 |
| Logd | 3.263 |
| Logp | 2.986 |
| F (20%) | 0.003 |
| F (30%) | 0.878 |
| Mdck | 2.05E-05 |
| Ppb | 0.9592 |
| Vdss | 0.877 |
| Fu | 0.0401 |
| Cyp1a2-inh | 0.903 |
| Cyp1a2-sub | 0.698 |
| Cyp2c19-inh | 0.626 |
| Cyp2c19-sub | 0.57 |
| Cl | 3.804 |
| T12 | 0.264 |
| H-ht | 0.895 |
| Dili | 0.957 |
| Roa | 0.095 |
| Fdamdd | 0.038 |
| Skinsen | 0.106 |
| Ec | 0.003 |
| Ei | 0.017 |
| Respiratory | 0.047 |
| Bcf | 1.182 |
| Igc50 | 3.272 |
| Lc50 | 4.142 |
| Lc50dm | 4.403 |
| Nr-ar | 0.057 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.888 |
| Nr-aromatase | 0.747 |
| Nr-er | 0.131 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.056 |
| Sr-are | 0.191 |
| Sr-atad5 | 0.007 |
| Sr-hse | 0.016 |
| Sr-mmp | 0.221 |
| Sr-p53 | 0.139 |
| Vol | 315.814 |
| Dense | 0.96 |
| Flex | 13 |
| Nstereo | 0.538 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.657 |
| Fsp3 | 2.092 |
| Mce-18 | 0.412 |
| Natural product-likeness | 13 |
| Alarm nmr | -0.824 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Accepted |