| General Information | |
|---|---|
| ZINC ID | ZINC000071316971 |
| Molecular Weight (Da) | 426 |
| SMILES | O=C([C@@H]1CN(CC(F)(F)F)CCO1)N1CC[C@@](O)(c2ccccc2)[C@@H]2CCCC[C@@H]21 |
| Molecular Formula | C22F3N2O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 106.342 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 30 |
| LogP | 2.723 |
| Activity (Ki) in nM | 30.2 |
| Polar Surface Area (PSA) | 53.01 |
| 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 | 0.7637124 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.68 |
| Ilogp | 3.51 |
| Xlogp3 | 3.07 |
| Wlogp | 3.32 |
| Mlogp | 2.24 |
| Silicos-it log p | 2.94 |
| Consensus log p | 3.02 |
| Esol log s | -4.24 |
| Esol solubility (mg/ml) | 0.0248 |
| Esol solubility (mol/l) | 0.000058 |
| Esol class | Moderately |
| Ali log s | -3.85 |
| Ali solubility (mg/ml) | 0.0602 |
| Ali solubility (mol/l) | 0.000141 |
| Ali class | Soluble |
| Silicos-it logsw | -4.28 |
| Silicos-it solubility (mg/ml) | 0.0225 |
| Silicos-it solubility (mol/l) | 0.0000528 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.72 |
| 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 | 1 |
| Synthetic accessibility | 4.03 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.982 |
| Logd | 2.795 |
| Logp | 3.306 |
| F (20%) | 0.755 |
| F (30%) | 0.166 |
| Mdck | 2.56E-05 |
| Ppb | 0.8442 |
| Vdss | 1.648 |
| Fu | 0.156 |
| Cyp1a2-inh | 0.026 |
| Cyp1a2-sub | 0.112 |
| Cyp2c19-inh | 0.392 |
| Cyp2c19-sub | 0.939 |
| Cl | 4.743 |
| T12 | 0.031 |
| H-ht | 0.843 |
| Dili | 0.174 |
| Roa | 0.908 |
| Fdamdd | 0.595 |
| Skinsen | 0.896 |
| Ec | 0.004 |
| Ei | 0.02 |
| Respiratory | 0.985 |
| Bcf | 0.925 |
| Igc50 | 3.308 |
| Lc50 | 4.358 |
| Lc50dm | 4.224 |
| Nr-ar | 0.443 |
| Nr-ar-lbd | 0.019 |
| Nr-ahr | 0.125 |
| Nr-aromatase | 0.746 |
| Nr-er | 0.274 |
| Nr-er-lbd | 0.009 |
| Nr-ppar-gamma | 0.025 |
| Sr-are | 0.473 |
| Sr-atad5 | 0.025 |
| Sr-hse | 0.076 |
| Sr-mmp | 0.22 |
| Sr-p53 | 0.076 |
| Vol | 410.863 |
| Dense | 1.037 |
| Flex | 0.208 |
| Nstereo | 4 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 0.808 |
| Synth | 3.837 |
| Fsp3 | 0.682 |
| Mce-18 | 92.568 |
| Natural product-likeness | -0.49 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |