| General Information | |
|---|---|
| ZINC ID | ZINC000029124427 |
| Molecular Weight (Da) | 415 |
| SMILES | CCOCCn1/c(=N/C(=O)c2cccc(C(F)(F)F)c2F)cc(C(C)(C)C)n1C |
| Molecular Formula | C20F4N3O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 105.483 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 29 |
| LogP | 4.816 |
| Activity (Ki) in nM | 1.096 |
| Polar Surface Area (PSA) | 48.52 |
| 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 | 0.84549427 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.5 |
| Ilogp | 3.8 |
| Xlogp3 | 4.66 |
| Wlogp | 5.63 |
| Mlogp | 4.06 |
| Silicos-it log p | 5.18 |
| Consensus log p | 4.67 |
| Esol log s | -5.1 |
| Esol solubility (mg/ml) | 0.00327 |
| Esol solubility (mol/l) | 0.00000787 |
| Esol class | Moderately |
| Ali log s | -5.41 |
| Ali solubility (mg/ml) | 0.00163 |
| Ali solubility (mol/l) | 0.00000393 |
| Ali class | Moderately |
| Silicos-it logsw | -6.12 |
| Silicos-it solubility (mg/ml) | 0.000318 |
| Silicos-it solubility (mol/l) | 0.00000076 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.53 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| 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 | 3.81 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.66 |
| Logd | 3.641 |
| Logp | 4.164 |
| F (20%) | 0.707 |
| F (30%) | 0.019 |
| Mdck | 2.26E-05 |
| Ppb | 0.9373 |
| Vdss | 3.889 |
| Fu | 0.0475 |
| Cyp1a2-inh | 0.651 |
| Cyp1a2-sub | 0.646 |
| Cyp2c19-inh | 0.858 |
| Cyp2c19-sub | 0.753 |
| Cl | 7.97 |
| T12 | 0.142 |
| H-ht | 0.658 |
| Dili | 0.895 |
| Roa | 0.563 |
| Fdamdd | 0.455 |
| Skinsen | 0.041 |
| Ec | 0.003 |
| Ei | 0.018 |
| Respiratory | 0.178 |
| Bcf | 1.684 |
| Igc50 | 3.418 |
| Lc50 | 5.138 |
| Lc50dm | 6.493 |
| Nr-ar | 0.006 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.026 |
| Nr-aromatase | 0.222 |
| Nr-er | 0.288 |
| Nr-er-lbd | 0.025 |
| Nr-ppar-gamma | 0.01 |
| Sr-are | 0.708 |
| Sr-atad5 | 0.001 |
| Sr-hse | 0.022 |
| Sr-mmp | 0.339 |
| Sr-p53 | 0.041 |
| Vol | 396.385 |
| Dense | 1.047 |
| Flex | 0.615 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 5 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 3 |
| Toxicophores | 0 |
| Qed | 0.546 |
| Synth | 3.081 |
| Fsp3 | 0.5 |
| Mce-18 | 20 |
| Natural product-likeness | -1.415 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 3 |
| Gsk | Rejected |
| Goldentriangle | Accepted |