| General Information | |
|---|---|
| ZINC ID | ZINC000043203378 |
| Molecular Weight (Da) | 395 |
| SMILES | FC1(F)CCN(Cc2nc(-c3cccc(C(F)(F)F)c3)n3ccccc23)CC1 |
| Molecular Formula | C20F5N3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 93.168 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 28 |
| LogP | 4.767 |
| Activity (Ki) in nM | 16.982 |
| Polar Surface Area (PSA) | 21.06 |
| 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 | 1.07530546 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.35 |
| Ilogp | 3.62 |
| Xlogp3 | 5.43 |
| Wlogp | 6.71 |
| Mlogp | 4.19 |
| Silicos-it log p | 4.75 |
| Consensus log p | 4.94 |
| Esol log s | -5.84 |
| Esol solubility (mg/ml) | 5.65E-04 |
| Esol solubility (mol/l) | 1.43E-06 |
| Esol class | Moderately |
| Ali log s | -5.62 |
| Ali solubility (mg/ml) | 9.54E-04 |
| Ali solubility (mol/l) | 2.41E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -7.09 |
| Silicos-it solubility (mg/ml) | 3.21E-05 |
| Silicos-it solubility (mol/l) | 8.11E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.86 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 2.87 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.225 |
| Logd | 4.214 |
| Logp | 4.274 |
| F (20%) | 0.004 |
| F (30%) | 0.024 |
| Mdck | 1.26E-05 |
| Ppb | 0.9506 |
| Vdss | 2.779 |
| Fu | 0.0283 |
| Cyp1a2-inh | 0.346 |
| Cyp1a2-sub | 0.889 |
| Cyp2c19-inh | 0.348 |
| Cyp2c19-sub | 0.214 |
| Cl | 8.893 |
| T12 | 0.051 |
| H-ht | 0.78 |
| Dili | 0.088 |
| Roa | 0.369 |
| Fdamdd | 0.96 |
| Skinsen | 0.065 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.736 |
| Bcf | 1.484 |
| Igc50 | 4.074 |
| Lc50 | 5.818 |
| Lc50dm | 6.715 |
| Nr-ar | 0.069 |
| Nr-ar-lbd | 0.019 |
| Nr-ahr | 0.049 |
| Nr-aromatase | 0.568 |
| Nr-er | 0.325 |
| Nr-er-lbd | 0.061 |
| Nr-ppar-gamma | 0.006 |
| Sr-are | 0.597 |
| Sr-atad5 | 0.007 |
| Sr-hse | 0.018 |
| Sr-mmp | 0.095 |
| Sr-p53 | 0.301 |
| Vol | 365.123 |
| Dense | 1.082 |
| Flex | 22 |
| Nstereo | 0.182 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 2 |
| Qed | 1 |
| Synth | 0.565 |
| Fsp3 | 2.667 |
| Mce-18 | 0.35 |
| Natural product-likeness | 59.259 |
| Alarm nmr | -1.425 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |