| General Information | |
|---|---|
| ZINC ID | ZINC000001548890 |
| Molecular Weight (Da) | 412 |
| SMILES | CCCCOc1c(OC)ccc2cc(C(=O)NCCc3ccc(F)cc3)c(=O)[nH]c12 |
| Molecular Formula | C23F1N2O4 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 113.237 |
| HBA | 4 |
| HBD | 2 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 30 |
| LogP | 4.327 |
| Activity (Ki) in nM | 2.399 |
| 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 | 0.90598911 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.3 |
| Ilogp | 3.94 |
| Xlogp3 | 4.62 |
| Wlogp | 4.25 |
| Mlogp | 3.07 |
| Silicos-it log p | 5.71 |
| Consensus log p | 4.32 |
| Esol log s | -5.04 |
| Esol solubility (mg/ml) | 3.74E-03 |
| Esol solubility (mol/l) | 9.07E-06 |
| Esol class | Moderately |
| Ali log s | -6.03 |
| Ali solubility (mg/ml) | 3.81E-04 |
| Ali solubility (mol/l) | 9.24E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.6 |
| Silicos-it solubility (mg/ml) | 1.05E-06 |
| Silicos-it solubility (mol/l) | 2.54E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.54 |
| 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 | 3.08 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.661 |
| Logd | 3.689 |
| Logp | 3.949 |
| F (20%) | 0.002 |
| F (30%) | 0.002 |
| Mdck | 1.59E-05 |
| Ppb | 0.9897 |
| Vdss | 0.526 |
| Fu | 0.0072 |
| Cyp1a2-inh | 0.8 |
| Cyp1a2-sub | 0.797 |
| Cyp2c19-inh | 0.924 |
| Cyp2c19-sub | 0.11 |
| Cl | 5.974 |
| T12 | 0.205 |
| H-ht | 0.653 |
| Dili | 0.911 |
| Roa | 0.093 |
| Fdamdd | 0.864 |
| Skinsen | 0.086 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.185 |
| Bcf | 1.098 |
| Igc50 | 3.926 |
| Lc50 | 5.171 |
| Lc50dm | 6.309 |
| Nr-ar | 0.016 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.793 |
| Nr-aromatase | 0.857 |
| Nr-er | 0.187 |
| Nr-er-lbd | 0.007 |
| Nr-ppar-gamma | 0.108 |
| Sr-are | 0.635 |
| Sr-atad5 | 0.229 |
| Sr-hse | 0.09 |
| Sr-mmp | 0.46 |
| Sr-p53 | 0.653 |
| Vol | 420.189 |
| Dense | 0.981 |
| Flex | 19 |
| Nstereo | 0.526 |
| 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 | 0.524 |
| Fsp3 | 2.224 |
| Mce-18 | 0.304 |
| Natural product-likeness | 18 |
| Alarm nmr | -0.912 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Accepted |
| Goldentriangle | Rejected |