| General Information | |
|---|---|
| ZINC ID | ZINC000066097458 |
| Molecular Weight (Da) | 359 |
| SMILES | Cc1nc(C(=O)Nc2ccccc2C(F)(F)F)c(C)n1-c1ccccc1 |
| Molecular Formula | C19F3N3O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 91.424 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 26 |
| LogP | 4.016 |
| Activity (Ki) in nM | 1412.54 |
| Polar Surface Area (PSA) | 46.92 |
| 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 | 1.09943592 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.16 |
| Ilogp | 3.12 |
| Xlogp3 | 4.52 |
| Wlogp | 5.72 |
| Mlogp | 3.46 |
| Silicos-it log p | 4.17 |
| Consensus log p | 4.2 |
| Esol log s | -5.07 |
| Esol solubility (mg/ml) | 0.00306 |
| Esol solubility (mol/l) | 0.00000852 |
| Esol class | Moderately |
| Ali log s | -5.23 |
| Ali solubility (mg/ml) | 0.00213 |
| Ali solubility (mol/l) | 0.00000593 |
| Ali class | Moderately |
| Silicos-it logsw | -7.06 |
| Silicos-it solubility (mg/ml) | 0.0000314 |
| Silicos-it solubility (mol/l) | 8.73E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.28 |
| 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 | 2 |
| Synthetic accessibility | 2.91 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.705 |
| Logd | 3.684 |
| Logp | 3.679 |
| F (20%) | 0.002 |
| F (30%) | 0.001 |
| Mdck | - |
| Ppb | 91.42% |
| Vdss | 4.619 |
| Fu | 2.60% |
| Cyp1a2-inh | 0.725 |
| Cyp1a2-sub | 0.894 |
| Cyp2c19-inh | 0.803 |
| Cyp2c19-sub | 0.793 |
| Cl | 4.392 |
| T12 | 0.376 |
| H-ht | 0.792 |
| Dili | 0.952 |
| Roa | 0.927 |
| Fdamdd | 0.882 |
| Skinsen | 0.084 |
| Ec | 0.004 |
| Ei | 0.032 |
| Respiratory | 0.854 |
| Bcf | 1.425 |
| Igc50 | 3.645 |
| Lc50 | 4.87 |
| Lc50dm | 6.298 |
| Nr-ar | 0.233 |
| Nr-ar-lbd | 0.01 |
| Nr-ahr | 0.856 |
| Nr-aromatase | 0.845 |
| Nr-er | 0.63 |
| Nr-er-lbd | 0.021 |
| Nr-ppar-gamma | 0.416 |
| Sr-are | 0.559 |
| Sr-atad5 | 0.021 |
| Sr-hse | 0.036 |
| Sr-mmp | 0.512 |
| Sr-p53 | 0.792 |
| Vol | 347.766 |
| Dense | 1.033 |
| Flex | 0.278 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.733 |
| Synth | 2.123 |
| Fsp3 | 0.158 |
| Mce-18 | 20 |
| Natural product-likeness | -1.707 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Accepted |
| Goldentriangle | Accepted |