| General Information | |
|---|---|
| ZINC ID | ZINC000071330457 |
| Molecular Weight (Da) | 404 |
| SMILES | O=C(c1ccc(C(F)(F)F)nc1)N1CC[C@@](O)(c2ccccc2)[C@@H]2CCCC[C@@H]21 |
| Molecular Formula | C22F3N2O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 102.261 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 29 |
| LogP | 3.771 |
| Activity (Ki) in nM | 12.023 |
| Polar Surface Area (PSA) | 53.43 |
| 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 | 0.73825156 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.45 |
| Ilogp | 2.97 |
| Xlogp3 | 3.74 |
| Wlogp | 5.06 |
| Mlogp | 3.36 |
| Silicos-it log p | 4.06 |
| Consensus log p | 3.84 |
| Esol log s | -4.75 |
| Esol solubility (mg/ml) | 7.26E-03 |
| Esol solubility (mol/l) | 1.80E-05 |
| Esol class | Moderately |
| Ali log s | -4.55 |
| Ali solubility (mg/ml) | 1.13E-02 |
| Ali solubility (mol/l) | 2.79E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -6.08 |
| Silicos-it solubility (mg/ml) | 3.36E-04 |
| Silicos-it solubility (mol/l) | 8.30E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.11 |
| 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 | 3.57 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.221 |
| Logd | 3.317 |
| Logp | 3.591 |
| F (20%) | 0.003 |
| F (30%) | 0.02 |
| Mdck | 1.71E-05 |
| Ppb | 0.9305 |
| Vdss | 1.42 |
| Fu | 0.0331 |
| Cyp1a2-inh | 0.259 |
| Cyp1a2-sub | 0.797 |
| Cyp2c19-inh | 0.874 |
| Cyp2c19-sub | 0.789 |
| Cl | 2.109 |
| T12 | 0.037 |
| H-ht | 0.947 |
| Dili | 0.606 |
| Roa | 0.786 |
| Fdamdd | 0.907 |
| Skinsen | 0.157 |
| Ec | 0.003 |
| Ei | 0.046 |
| Respiratory | 0.975 |
| Bcf | 1.018 |
| Igc50 | 3.627 |
| Lc50 | 4.304 |
| Lc50dm | 4.058 |
| Nr-ar | 0.154 |
| Nr-ar-lbd | 0.059 |
| Nr-ahr | 0.079 |
| Nr-aromatase | 0.839 |
| Nr-er | 0.489 |
| Nr-er-lbd | 0.032 |
| Nr-ppar-gamma | 0.036 |
| Sr-are | 0.518 |
| Sr-atad5 | 0.02 |
| Sr-hse | 0.028 |
| Sr-mmp | 0.558 |
| Sr-p53 | 0.526 |
| Vol | 394.164 |
| Dense | 1.025 |
| Flex | 24 |
| Nstereo | 0.167 |
| Nongenotoxic carcinogenicity | 3 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 2 |
| Qed | 0 |
| Synth | 0.808 |
| Fsp3 | 3.413 |
| Mce-18 | 0.455 |
| Natural product-likeness | 89.062 |
| Alarm nmr | -0.561 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |