| General Information | |
|---|---|
| ZINC ID | ZINC000000174089 |
| Molecular Weight (Da) | 301 |
| SMILES | O=C(c1cccc(C(F)(F)F)c1)c1ccc2ccccc2n1 |
| Molecular Formula | C17F3N1O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 76.157 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 22 |
| LogP | 4.791 |
| Activity (Ki) in nM | 5011.872 |
| Polar Surface Area (PSA) | 29.96 |
| 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 | 0.9987539 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.06 |
| Ilogp | 2.81 |
| Xlogp3 | 4.75 |
| Wlogp | 5.64 |
| Mlogp | 3.39 |
| Silicos-it log p | 4.9 |
| Consensus log p | 4.3 |
| Esol log s | -5.04 |
| Esol solubility (mg/ml) | 2.74E-03 |
| Esol solubility (mol/l) | 9.11E-06 |
| Esol class | Moderately |
| Ali log s | -5.11 |
| Ali solubility (mg/ml) | 2.34E-03 |
| Ali solubility (mol/l) | 7.77E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -7.04 |
| Silicos-it solubility (mg/ml) | 2.74E-05 |
| Silicos-it solubility (mol/l) | 9.10E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.77 |
| 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 | 1 |
| Synthetic accessibility | 2.08 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.783 |
| Logd | 4.046 |
| Logp | 4.347 |
| F (20%) | 0.007 |
| F (30%) | 0.36 |
| Mdck | 1.28E-05 |
| Ppb | 0.9897 |
| Vdss | 0.761 |
| Fu | 0.0134 |
| Cyp1a2-inh | 0.97 |
| Cyp1a2-sub | 0.365 |
| Cyp2c19-inh | 0.797 |
| Cyp2c19-sub | 0.068 |
| Cl | 3.066 |
| T12 | 0.068 |
| H-ht | 0.269 |
| Dili | 0.92 |
| Roa | 0.24 |
| Fdamdd | 0.799 |
| Skinsen | 0.023 |
| Ec | 0.003 |
| Ei | 0.603 |
| Respiratory | 0.434 |
| Bcf | 2.074 |
| Igc50 | 4.779 |
| Lc50 | 5.635 |
| Lc50dm | 6.645 |
| Nr-ar | 0.11 |
| Nr-ar-lbd | 0.045 |
| Nr-ahr | 0.577 |
| Nr-aromatase | 0.658 |
| Nr-er | 0.864 |
| Nr-er-lbd | 0.188 |
| Nr-ppar-gamma | 0.013 |
| Sr-are | 0.62 |
| Sr-atad5 | 0.082 |
| Sr-hse | 0.01 |
| Sr-mmp | 0.615 |
| Sr-p53 | 0.397 |
| Vol | 291.18 |
| Dense | 1.034 |
| Flex | 18 |
| Nstereo | 0.167 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 2 |
| Qed | 1 |
| Synth | 0.653 |
| Fsp3 | 1.931 |
| Mce-18 | 0.059 |
| Natural product-likeness | 18 |
| Alarm nmr | -1.077 |
| Bms | 0 |
| Chelating | 1 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |