| General Information | |
|---|---|
| ZINC ID | ZINC000103266702 |
| Molecular Weight (Da) | 441 |
| SMILES | CCOC(=O)/C=C/c1cc(C(=O)NC2CCCCCC2)c(=O)n(Cc2ccc(F)cc2)c1 |
| Molecular Formula | C25F1N2O4 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 121.224 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 32 |
| LogP | 4.747 |
| Activity (Ki) in nM | 24.5471 |
| Polar Surface Area (PSA) | 77.4 |
| 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 | 0.816 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.4 |
| Ilogp | 4.37 |
| Xlogp3 | 4.02 |
| Wlogp | 4.38 |
| Mlogp | 3.53 |
| Silicos-it log p | 4.87 |
| Consensus log p | 4.23 |
| Esol log s | -4.79 |
| Esol solubility (mg/ml) | 0.00719 |
| Esol solubility (mol/l) | 0.0000163 |
| Esol class | Moderately |
| Ali log s | -5.35 |
| Ali solubility (mg/ml) | 0.00198 |
| Ali solubility (mol/l) | 0.00000449 |
| Ali class | Moderately |
| Silicos-it logsw | -6.48 |
| Silicos-it solubility (mg/ml) | 0.000146 |
| Silicos-it solubility (mol/l) | 0.00000033 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.13 |
| 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 | 1 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 3.57 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.637 |
| Logd | 3.613 |
| Logp | 4.198 |
| F (20%) | 0.013 |
| F (30%) | 0.393 |
| Mdck | - |
| Ppb | 96.40% |
| Vdss | 0.737 |
| Fu | 1.16% |
| Cyp1a2-inh | 0.305 |
| Cyp1a2-sub | 0.083 |
| Cyp2c19-inh | 0.689 |
| Cyp2c19-sub | 0.068 |
| Cl | 4.59 |
| T12 | 0.021 |
| H-ht | 0.456 |
| Dili | 0.511 |
| Roa | 0.216 |
| Fdamdd | 0.649 |
| Skinsen | 0.663 |
| Ec | 0.003 |
| Ei | 0.015 |
| Respiratory | 0.047 |
| Bcf | 0.894 |
| Igc50 | 4.718 |
| Lc50 | 5.336 |
| Lc50dm | 6.41 |
| Nr-ar | 0.007 |
| Nr-ar-lbd | 0.072 |
| Nr-ahr | 0.175 |
| Nr-aromatase | 0.913 |
| Nr-er | 0.204 |
| Nr-er-lbd | 0.009 |
| Nr-ppar-gamma | 0.952 |
| Sr-are | 0.771 |
| Sr-atad5 | 0.074 |
| Sr-hse | 0.749 |
| Sr-mmp | 0.472 |
| Sr-p53 | 0.848 |
| Vol | 454.781 |
| Dense | 0.968 |
| Flex | 0.391 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 3 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.4 |
| Synth | 2.447 |
| Fsp3 | 0.4 |
| Mce-18 | 43.2 |
| Natural product-likeness | -0.889 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |