| General Information | |
|---|---|
| ZINC ID | ZINC000197592085 |
| Molecular Weight (Da) | 426 |
| SMILES | CCCCCOc1c(OC)ccc2cc(C(=O)NCCc3ccccc3F)c(=O)[nH]c12 |
| Molecular Formula | C24F1N2O4 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 117.838 |
| HBA | 4 |
| HBD | 2 |
| Rotatable Bonds | 10 |
| Heavy Atoms | 31 |
| LogP | 4.783 |
| Activity (Ki) in nM | 0.182 |
| 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 | 0.9070332 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.33 |
| Ilogp | 4.33 |
| Xlogp3 | 5.16 |
| Wlogp | 4.64 |
| Mlogp | 3.28 |
| Silicos-it log p | 6.12 |
| Consensus log p | 4.71 |
| Esol log s | -5.39 |
| Esol solubility (mg/ml) | 1.73E-03 |
| Esol solubility (mol/l) | 4.07E-06 |
| Esol class | Moderately |
| Ali log s | -6.59 |
| Ali solubility (mg/ml) | 1.08E-04 |
| Ali solubility (mol/l) | 2.54E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.99 |
| Silicos-it solubility (mg/ml) | 4.39E-07 |
| Silicos-it solubility (mol/l) | 1.03E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.24 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 1 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 3.24 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.465 |
| Logd | 3.931 |
| Logp | 4.623 |
| F (20%) | 0.002 |
| F (30%) | 0.002 |
| Mdck | 1.90E-05 |
| Ppb | 0.9898 |
| Vdss | 0.477 |
| Fu | 0.0063 |
| Cyp1a2-inh | 0.809 |
| Cyp1a2-sub | 0.758 |
| Cyp2c19-inh | 0.927 |
| Cyp2c19-sub | 0.11 |
| Cl | 5.016 |
| T12 | 0.208 |
| H-ht | 0.719 |
| Dili | 0.927 |
| Roa | 0.047 |
| Fdamdd | 0.598 |
| Skinsen | 0.09 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.243 |
| Bcf | 1.069 |
| Igc50 | 4.117 |
| Lc50 | 5.218 |
| Lc50dm | 6.177 |
| Nr-ar | 0.017 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.78 |
| Nr-aromatase | 0.87 |
| Nr-er | 0.241 |
| Nr-er-lbd | 0.008 |
| Nr-ppar-gamma | 0.156 |
| Sr-are | 0.622 |
| Sr-atad5 | 0.595 |
| Sr-hse | 0.157 |
| Sr-mmp | 0.488 |
| Sr-p53 | 0.748 |
| Vol | 437.485 |
| Dense | 0.974 |
| Flex | 19 |
| Nstereo | 0.579 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 1 |
| Synth | 0.476 |
| Fsp3 | 2.297 |
| Mce-18 | 0.333 |
| Natural product-likeness | 18 |
| Alarm nmr | -1.011 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Accepted |
| Goldentriangle | Rejected |