| General Information | |
|---|---|
| ZINC ID | ZINC000042965730 |
| Molecular Weight (Da) | 301 |
| SMILES | O=C(c1ccc(C(F)(F)F)cc1)c1nccc2ccccc12 |
| Molecular Formula | C17F3N1O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 76.529 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 22 |
| LogP | 4.363 |
| Activity (Ki) in nM | 3162.278 |
| 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 | 1.15189933 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.06 |
| Ilogp | 2.54 |
| Xlogp3 | 4.66 |
| Wlogp | 5.64 |
| Mlogp | 3.12 |
| Silicos-it log p | 4.9 |
| Consensus log p | 4.17 |
| Esol log s | -4.98 |
| Esol solubility (mg/ml) | 3.13E-03 |
| Esol solubility (mol/l) | 1.04E-05 |
| Esol class | Moderately |
| Ali log s | -5.02 |
| Ali solubility (mg/ml) | 2.90E-03 |
| Ali solubility (mol/l) | 9.64E-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) | -4.83 |
| 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 | 1.98 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.055 |
| Logd | 3.917 |
| Logp | 4.227 |
| F (20%) | 0.005 |
| F (30%) | 0.292 |
| Mdck | 1.40E-05 |
| Ppb | 0.9837 |
| Vdss | 0.975 |
| Fu | 0.0172 |
| Cyp1a2-inh | 0.964 |
| Cyp1a2-sub | 0.396 |
| Cyp2c19-inh | 0.854 |
| Cyp2c19-sub | 0.074 |
| Cl | 4.228 |
| T12 | 0.032 |
| H-ht | 0.703 |
| Dili | 0.953 |
| Roa | 0.179 |
| Fdamdd | 0.796 |
| Skinsen | 0.035 |
| Ec | 0.004 |
| Ei | 0.85 |
| Respiratory | 0.852 |
| Bcf | 1.926 |
| Igc50 | 4.657 |
| Lc50 | 5.69 |
| Lc50dm | 6.668 |
| Nr-ar | 0.035 |
| Nr-ar-lbd | 0.023 |
| Nr-ahr | 0.499 |
| Nr-aromatase | 0.878 |
| Nr-er | 0.681 |
| Nr-er-lbd | 0.309 |
| Nr-ppar-gamma | 0.039 |
| Sr-are | 0.632 |
| Sr-atad5 | 0.028 |
| Sr-hse | 0.022 |
| Sr-mmp | 0.774 |
| Sr-p53 | 0.544 |
| 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 | 0 |
| Synth | 0.653 |
| Fsp3 | 1.941 |
| Mce-18 | 0.059 |
| Natural product-likeness | 18 |
| Alarm nmr | -0.762 |
| Bms | 0 |
| Chelating | 1 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |