| General Information | |
|---|---|
| ZINC ID | ZINC000038578957 |
| Molecular Weight (Da) | 513 |
| SMILES | CCOc1ccc(Cc2nc3cc(C(=O)N(CC(F)(F)F)CC(F)(F)F)ccc3n2CC2CC2)cc1 |
| Molecular Formula | C25F6N3O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 120.587 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 11 |
| Heavy Atoms | 36 |
| LogP | 6.047 |
| Activity (Ki) in nM | 1.995 |
| Polar Surface Area (PSA) | 47.36 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 0.45777535 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.44 |
| Ilogp | 3.83 |
| Xlogp3 | 6.1 |
| Wlogp | 8.46 |
| Mlogp | 4.24 |
| Silicos-it log p | 6.15 |
| Consensus log p | 5.76 |
| Esol log s | -6.38 |
| Esol solubility (mg/ml) | 0.000213 |
| Esol solubility (mol/l) | 0.00000041 |
| Esol class | Poorly sol |
| Ali log s | -6.88 |
| Ali solubility (mg/ml) | 0.0000684 |
| Ali solubility (mol/l) | 0.00000013 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.22 |
| Silicos-it solubility (mg/ml) | 0.00000311 |
| Silicos-it solubility (mol/l) | 6.05E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.1 |
| Lipinski number of violations | 2 |
| Ghose number of violations | 2 |
| Veber number of violations | 1 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.17 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 3.09 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.162 |
| Logd | 4.195 |
| Logp | 5.13 |
| F (20%) | 0.004 |
| F (30%) | 0.029 |
| Mdck | 1.05E-05 |
| Ppb | 0.9746 |
| Vdss | 1.624 |
| Fu | 0.0112 |
| Cyp1a2-inh | 0.094 |
| Cyp1a2-sub | 0.569 |
| Cyp2c19-inh | 0.825 |
| Cyp2c19-sub | 0.554 |
| Cl | 5.623 |
| T12 | 0.05 |
| H-ht | 0.933 |
| Dili | 0.78 |
| Roa | 0.892 |
| Fdamdd | 0.925 |
| Skinsen | 0.069 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.875 |
| Bcf | 1.69 |
| Igc50 | 4.815 |
| Lc50 | 6.428 |
| Lc50dm | 6.656 |
| Nr-ar | 0.034 |
| Nr-ar-lbd | 0.095 |
| Nr-ahr | 0.277 |
| Nr-aromatase | 0.831 |
| Nr-er | 0.29 |
| Nr-er-lbd | 0.031 |
| Nr-ppar-gamma | 0.54 |
| Sr-are | 0.351 |
| Sr-atad5 | 0.006 |
| Sr-hse | 0.507 |
| Sr-mmp | 0.513 |
| Sr-p53 | 0.644 |
| Vol | 472.615 |
| Dense | 1.086 |
| Flex | 0.6 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 2 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 2 |
| Qed | 0.33 |
| Synth | 2.676 |
| Fsp3 | 0.44 |
| Mce-18 | 60.667 |
| Natural product-likeness | -1.614 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |