| General Information | |
|---|---|
| ZINC ID | ZINC000071329990 |
| Molecular Weight (Da) | 406 |
| SMILES | O=C(N[C@@H](c1cccnc1)C(F)(F)F)c1nc(N2CCOCC2)c2cnccn12 |
| Molecular Formula | C18F3N6O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 94.997 |
| HBA | 5 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 29 |
| LogP | 1.114 |
| Activity (Ki) in nM | 69.183 |
| Polar Surface Area (PSA) | 85.17 |
| 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 | 0.77588307 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.33 |
| Ilogp | 2.36 |
| Xlogp3 | 2.04 |
| Wlogp | 2.55 |
| Mlogp | -0.22 |
| Silicos-it log p | 1.45 |
| Consensus log p | 1.64 |
| Esol log s | -3.63 |
| Esol solubility (mg/ml) | 9.50E-02 |
| Esol solubility (mol/l) | 2.34E-04 |
| Esol class | Soluble |
| Ali log s | -3.45 |
| Ali solubility (mg/ml) | 1.46E-01 |
| Ali solubility (mol/l) | 3.58E-04 |
| Ali class | Soluble |
| Silicos-it logsw | -4.9 |
| Silicos-it solubility (mg/ml) | 5.16E-03 |
| Silicos-it solubility (mol/l) | 1.27E-05 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.33 |
| 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 | 3.45 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -1.051 |
| Logd | 2.056 |
| Logp | 1.149 |
| F (20%) | 0.005 |
| F (30%) | 0.018 |
| Mdck | 2.53E-05 |
| Ppb | 0.6446 |
| Vdss | 1.262 |
| Fu | 0.3339 |
| Cyp1a2-inh | 0.408 |
| Cyp1a2-sub | 0.475 |
| Cyp2c19-inh | 0.665 |
| Cyp2c19-sub | 0.574 |
| Cl | 7.43 |
| T12 | 0.438 |
| H-ht | 0.95 |
| Dili | 0.987 |
| Roa | 0.013 |
| Fdamdd | 0.985 |
| Skinsen | 0.481 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.904 |
| Bcf | 0.239 |
| Igc50 | 1.557 |
| Lc50 | 2.911 |
| Lc50dm | 4.022 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.222 |
| Nr-aromatase | 0.917 |
| Nr-er | 0.135 |
| Nr-er-lbd | 0.011 |
| Nr-ppar-gamma | 0.688 |
| Sr-are | 0.662 |
| Sr-atad5 | 0.058 |
| Sr-hse | 0.069 |
| Sr-mmp | 0.245 |
| Sr-p53 | 0.747 |
| Vol | 366.33 |
| Dense | 1.109 |
| Flex | 23 |
| Nstereo | 0.261 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 2 |
| Nonbiodegradable | 0 |
| Skin sensitization | 3 |
| Acute aquatic toxicity | 2 |
| Toxicophores | 1 |
| Qed | 1 |
| Synth | 0.714 |
| Fsp3 | 3.385 |
| Mce-18 | 0.333 |
| Natural product-likeness | 76.667 |
| Alarm nmr | -1.476 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 2 |
| Gsk | Accepted |
| Goldentriangle | Rejected |