| General Information | |
|---|---|
| ZINC ID | ZINC000043131863 |
| Molecular Weight (Da) | 373 |
| SMILES | Cc1nc(C(=O)NCc2ccccc2C(F)(F)F)c(C)n1-c1ccccc1 |
| Molecular Formula | C20F3N3O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 96.259 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 27 |
| LogP | 4.023 |
| Activity (Ki) in nM | 0.2 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | - |
| Plasma protein binding | 1.13150441 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.2 |
| Ilogp | 3.6 |
| Xlogp3 | 4.46 |
| Wlogp | 5.44 |
| Mlogp | 3.41 |
| Silicos-it log p | 4.56 |
| Consensus log p | 4.3 |
| Esol log s | -5.03 |
| Esol solubility (mg/ml) | 0.00345 |
| Esol solubility (mol/l) | 0.00000923 |
| Esol class | Moderately |
| Ali log s | -5.16 |
| Ali solubility (mg/ml) | 0.00256 |
| Ali solubility (mol/l) | 0.00000684 |
| Ali class | Moderately |
| Silicos-it logsw | -7.45 |
| Silicos-it solubility (mg/ml) | 0.0000131 |
| Silicos-it solubility (mol/l) | 3.52E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.41 |
| 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 | 2 |
| Synthetic accessibility | 2.86 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.053 |
| Logd | 3.842 |
| Logp | 3.682 |
| F (20%) | 0.002 |
| F (30%) | 0.001 |
| Mdck | 2.37E-05 |
| Ppb | 0.9264 |
| Vdss | 2.552 |
| Fu | 0.0332 |
| Cyp1a2-inh | 0.757 |
| Cyp1a2-sub | 0.664 |
| Cyp2c19-inh | 0.909 |
| Cyp2c19-sub | 0.784 |
| Cl | 6.427 |
| T12 | 0.283 |
| H-ht | 0.759 |
| Dili | 0.517 |
| Roa | 0.403 |
| Fdamdd | 0.888 |
| Skinsen | 0.034 |
| Ec | 0.003 |
| Ei | 0.014 |
| Respiratory | 0.72 |
| Bcf | 1.041 |
| Igc50 | 3.262 |
| Lc50 | 4.016 |
| Lc50dm | 5.782 |
| Nr-ar | 0.125 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.495 |
| Nr-aromatase | 0.676 |
| Nr-er | 0.222 |
| Nr-er-lbd | 0.012 |
| Nr-ppar-gamma | 0.023 |
| Sr-are | 0.292 |
| Sr-atad5 | 0.01 |
| Sr-hse | 0.023 |
| Sr-mmp | 0.096 |
| Sr-p53 | 0.199 |
| Vol | 365.062 |
| Dense | 1.022 |
| Flex | 0.333 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 2 |
| Toxicophores | 2 |
| Qed | 0.735 |
| Synth | 2.195 |
| Fsp3 | 0.2 |
| Mce-18 | 20 |
| Natural product-likeness | -1.632 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 2 |
| Gsk | Accepted |
| Goldentriangle | Accepted |