| General Information | |
|---|---|
| ZINC ID | ZINC000072178788 |
| Molecular Weight (Da) | 336 |
| SMILES | CCCCOc1c(OC)ccc2cc(C(=O)NCCF)c(=O)[nH]c12 |
| Molecular Formula | C17F1N2O4 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 88.253 |
| HBA | 4 |
| HBD | 2 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 24 |
| LogP | 2.618 |
| Activity (Ki) in nM | 489.779 |
| 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 | 0.61254304 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 10 |
| Fraction csp3 | 0.41 |
| Ilogp | 2.94 |
| Xlogp3 | 2.91 |
| Wlogp | 2.84 |
| Mlogp | 1.69 |
| Silicos-it log p | 4.05 |
| Consensus log p | 2.88 |
| Esol log s | -3.47 |
| Esol solubility (mg/ml) | 1.13E-01 |
| Esol solubility (mol/l) | 3.36E-04 |
| Esol class | Soluble |
| Ali log s | -4.26 |
| Ali solubility (mg/ml) | 1.85E-02 |
| Ali solubility (mol/l) | 5.50E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -6.14 |
| Silicos-it solubility (mg/ml) | 2.46E-04 |
| Silicos-it solubility (mol/l) | 7.31E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.29 |
| 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 | 1 |
| Synthetic accessibility | 2.7 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.202 |
| Logd | 2.596 |
| Logp | 2.294 |
| F (20%) | 0.012 |
| F (30%) | 0.025 |
| Mdck | 2.86E-05 |
| Ppb | 0.8546 |
| Vdss | 1.115 |
| Fu | 0.069 |
| Cyp1a2-inh | 0.888 |
| Cyp1a2-sub | 0.859 |
| Cyp2c19-inh | 0.64 |
| Cyp2c19-sub | 0.306 |
| Cl | 5.904 |
| T12 | 0.653 |
| H-ht | 0.817 |
| Dili | 0.906 |
| Roa | 0.972 |
| Fdamdd | 0.693 |
| Skinsen | 0.151 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.973 |
| Bcf | 0.532 |
| Igc50 | 2.548 |
| Lc50 | 4 |
| Lc50dm | 5.52 |
| Nr-ar | 0.012 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.89 |
| Nr-aromatase | 0.069 |
| Nr-er | 0.131 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.011 |
| Sr-are | 0.423 |
| Sr-atad5 | 0.465 |
| Sr-hse | 0.186 |
| Sr-mmp | 0.234 |
| Sr-p53 | 0.654 |
| Vol | 332.879 |
| Dense | 1.01 |
| Flex | 13 |
| Nstereo | 0.692 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 3 |
| Qed | 1 |
| Synth | 0.726 |
| Fsp3 | 2.401 |
| Mce-18 | 0.412 |
| Natural product-likeness | 13 |
| Alarm nmr | -0.814 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Accepted |
| Goldentriangle | Accepted |