| General Information | |
|---|---|
| ZINC ID | ZINC000049047641 |
| Molecular Weight (Da) | 404 |
| SMILES | CCCCOc1c(OCCF)ccc2cc(C(=O)NC3CCCCC3)c(=O)[nH]c12 |
| Molecular Formula | C22F1N2O4 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 109.267 |
| HBA | 4 |
| HBD | 2 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 29 |
| LogP | 4.476 |
| Activity (Ki) in nM | 35.481 |
| Polar Surface Area (PSA) | 80.42 |
| 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 | 0.76046645 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 10 |
| Fraction csp3 | 0.55 |
| Ilogp | 3.32 |
| Xlogp3 | 4.17 |
| Wlogp | 4.54 |
| Mlogp | 2.81 |
| Silicos-it log p | 5.28 |
| Consensus log p | 4.02 |
| Esol log s | -4.57 |
| Esol solubility (mg/ml) | 1.09E-02 |
| Esol solubility (mol/l) | 2.69E-05 |
| Esol class | Moderately |
| Ali log s | -5.57 |
| Ali solubility (mg/ml) | 1.10E-03 |
| Ali solubility (mol/l) | 2.71E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -7.13 |
| Silicos-it solubility (mg/ml) | 2.97E-05 |
| Silicos-it solubility (mol/l) | 7.35E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.81 |
| 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 | 3 |
| Synthetic accessibility | 3.19 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.836 |
| Logd | 3.784 |
| Logp | 4.315 |
| F (20%) | 0.006 |
| F (30%) | 0.016 |
| Mdck | 3.49E-05 |
| Ppb | 0.9854 |
| Vdss | 0.625 |
| Fu | 0.0175 |
| Cyp1a2-inh | 0.61 |
| Cyp1a2-sub | 0.228 |
| Cyp2c19-inh | 0.695 |
| Cyp2c19-sub | 0.089 |
| Cl | 5.406 |
| T12 | 0.168 |
| H-ht | 0.757 |
| Dili | 0.853 |
| Roa | 0.909 |
| Fdamdd | 0.875 |
| Skinsen | 0.126 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.971 |
| Bcf | 0.727 |
| Igc50 | 3.947 |
| Lc50 | 5.11 |
| Lc50dm | 5.577 |
| Nr-ar | 0.033 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.876 |
| Nr-aromatase | 0.839 |
| Nr-er | 0.273 |
| Nr-er-lbd | 0.004 |
| Nr-ppar-gamma | 0.823 |
| Sr-are | 0.681 |
| Sr-atad5 | 0.397 |
| Sr-hse | 0.801 |
| Sr-mmp | 0.694 |
| Sr-p53 | 0.897 |
| Vol | 410.802 |
| Dense | 0.984 |
| Flex | 19 |
| Nstereo | 0.526 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 2 |
| Qed | 1 |
| Synth | 0.616 |
| Fsp3 | 2.514 |
| Mce-18 | 0.545 |
| Natural product-likeness | 40 |
| Alarm nmr | -0.762 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Accepted |
| Goldentriangle | Rejected |