| General Information | |
|---|---|
| ZINC ID | ZINC000072178789 |
| Molecular Weight (Da) | 350 |
| SMILES | CCCCOc1c(OC)ccc2cc(C(=O)NCCCF)c(=O)[nH]c12 |
| Molecular Formula | C18F1N2O4 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 93.119 |
| HBA | 4 |
| HBD | 2 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 25 |
| LogP | 2.68 |
| Activity (Ki) in nM | 57.544 |
| 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 | 0.66957736 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 10 |
| Fraction csp3 | 0.44 |
| Ilogp | 3.41 |
| Xlogp3 | 3.27 |
| Wlogp | 3.23 |
| Mlogp | 1.92 |
| Silicos-it log p | 4.45 |
| Consensus log p | 3.25 |
| Esol log s | -3.71 |
| Esol solubility (mg/ml) | 6.86E-02 |
| Esol solubility (mol/l) | 1.96E-04 |
| Esol class | Soluble |
| Ali log s | -4.63 |
| Ali solubility (mg/ml) | 8.15E-03 |
| Ali solubility (mol/l) | 2.33E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -6.53 |
| Silicos-it solubility (mg/ml) | 1.03E-04 |
| Silicos-it solubility (mol/l) | 2.94E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.12 |
| 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 | 2 |
| Synthetic accessibility | 2.81 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.329 |
| Logd | 2.763 |
| Logp | 2.527 |
| F (20%) | 0.009 |
| F (30%) | 0.022 |
| Mdck | 4.00E-05 |
| Ppb | 0.8995 |
| Vdss | 1.013 |
| Fu | 0.0473 |
| Cyp1a2-inh | 0.838 |
| Cyp1a2-sub | 0.863 |
| Cyp2c19-inh | 0.692 |
| Cyp2c19-sub | 0.291 |
| Cl | 5.976 |
| T12 | 0.583 |
| H-ht | 0.808 |
| Dili | 0.88 |
| Roa | 0.937 |
| Fdamdd | 0.744 |
| Skinsen | 0.158 |
| Ec | 0.003 |
| Ei | 0.014 |
| Respiratory | 0.969 |
| Bcf | 0.575 |
| Igc50 | 2.851 |
| Lc50 | 4.277 |
| Lc50dm | 5.603 |
| Nr-ar | 0.013 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.89 |
| Nr-aromatase | 0.172 |
| Nr-er | 0.138 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.012 |
| Sr-are | 0.45 |
| Sr-atad5 | 0.534 |
| Sr-hse | 0.282 |
| Sr-mmp | 0.264 |
| Sr-p53 | 0.719 |
| Vol | 350.175 |
| Dense | 1 |
| Flex | 13 |
| Nstereo | 0.769 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 1 |
| Synth | 0.682 |
| Fsp3 | 2.408 |
| Mce-18 | 0.444 |
| Natural product-likeness | 13 |
| Alarm nmr | -0.849 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Accepted |
| Goldentriangle | Accepted |