| General Information | |
|---|---|
| ZINC ID | ZINC000042921036 |
| Molecular Weight (Da) | 301 |
| SMILES | O=C(c1ccc2ccccc2n1)c1ccccc1C(F)(F)F |
| 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 | 1995.262 |
| 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 | 1.01313698 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.06 |
| Ilogp | 2.8 |
| 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 | 2.17 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.196 |
| Logd | 3.861 |
| Logp | 4.134 |
| F (20%) | 0.021 |
| F (30%) | 0.523 |
| Mdck | 1.36E-05 |
| Ppb | 0.9837 |
| Vdss | 0.783 |
| Fu | 0.0128 |
| Cyp1a2-inh | 0.97 |
| Cyp1a2-sub | 0.492 |
| Cyp2c19-inh | 0.812 |
| Cyp2c19-sub | 0.075 |
| Cl | 3.941 |
| T12 | 0.039 |
| H-ht | 0.436 |
| Dili | 0.932 |
| Roa | 0.172 |
| Fdamdd | 0.794 |
| Skinsen | 0.025 |
| Ec | 0.004 |
| Ei | 0.825 |
| Respiratory | 0.535 |
| Bcf | 2.06 |
| Igc50 | 4.716 |
| Lc50 | 5.761 |
| Lc50dm | 6.719 |
| Nr-ar | 0.128 |
| Nr-ar-lbd | 0.067 |
| Nr-ahr | 0.571 |
| Nr-aromatase | 0.554 |
| Nr-er | 0.794 |
| Nr-er-lbd | 0.159 |
| Nr-ppar-gamma | 0.027 |
| Sr-are | 0.582 |
| Sr-atad5 | 0.075 |
| Sr-hse | 0.009 |
| Sr-mmp | 0.651 |
| Sr-p53 | 0.424 |
| 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 | 1.976 |
| Mce-18 | 0.059 |
| Natural product-likeness | 18 |
| Alarm nmr | -0.951 |
| Bms | 0 |
| Chelating | 1 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |