| General Information | |
|---|---|
| ZINC ID | ZINC000299860355 |
| Molecular Weight (Da) | 450 |
| SMILES | O=C(Nc1cc(C(F)(F)F)on1)N1CCCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1 |
| Molecular Formula | C18F6N4O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 96.195 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 31 |
| LogP | 4.219 |
| Activity (Ki) in nM | 1.413 |
| Polar Surface Area (PSA) | 78.68 |
| 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 | 0.74845773 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.39 |
| Ilogp | 2.54 |
| Xlogp3 | 2.98 |
| Wlogp | 5.44 |
| Mlogp | 2.91 |
| Silicos-it log p | 2.79 |
| Consensus log p | 3.33 |
| Esol log s | -4.31 |
| Esol solubility (mg/ml) | 0.0221 |
| Esol solubility (mol/l) | 0.000049 |
| Esol class | Moderately |
| Ali log s | -4.3 |
| Ali solubility (mg/ml) | 0.0228 |
| Ali solubility (mol/l) | 0.0000506 |
| Ali class | Moderately |
| Silicos-it logsw | -5.41 |
| Silicos-it solubility (mg/ml) | 0.00174 |
| Silicos-it solubility (mol/l) | 0.00000385 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.93 |
| 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 | 1 |
| Synthetic accessibility | 3.32 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.964 |
| Logd | 3.459 |
| Logp | 3.224 |
| F (20%) | 0.015 |
| F (30%) | 0.432 |
| Mdck | 8.32E-06 |
| Ppb | 0.9329 |
| Vdss | 1.598 |
| Fu | 0.0386 |
| Cyp1a2-inh | 0.409 |
| Cyp1a2-sub | 0.901 |
| Cyp2c19-inh | 0.706 |
| Cyp2c19-sub | 0.227 |
| Cl | 2.969 |
| T12 | 0.087 |
| H-ht | 0.994 |
| Dili | 0.976 |
| Roa | 0.935 |
| Fdamdd | 0.745 |
| Skinsen | 0.055 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.961 |
| Bcf | 1.041 |
| Igc50 | 2.756 |
| Lc50 | 4.578 |
| Lc50dm | 5.418 |
| Nr-ar | 0.408 |
| Nr-ar-lbd | 0.009 |
| Nr-ahr | 0.319 |
| Nr-aromatase | 0.036 |
| Nr-er | 0.325 |
| Nr-er-lbd | 0.019 |
| Nr-ppar-gamma | 0.009 |
| Sr-are | 0.717 |
| Sr-atad5 | 0.01 |
| Sr-hse | 0.016 |
| Sr-mmp | 0.103 |
| Sr-p53 | 0.45 |
| Vol | 382.523 |
| Dense | 1.177 |
| Flex | 0.286 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 2 |
| Toxicophores | 0 |
| Qed | 0.676 |
| Synth | 3.093 |
| Fsp3 | 0.389 |
| Mce-18 | 55.2 |
| Natural product-likeness | -1.042 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 2 |
| Gsk | Rejected |
| Goldentriangle | Accepted |