| General Information | |
|---|---|
| ZINC ID | ZINC000045299783 |
| Molecular Weight (Da) | 398 |
| SMILES | Cc1ccc(NC(=O)C(C)(C(F)(F)F)C(F)(F)F)cc1CN1CCOCC1 |
| Molecular Formula | C17F6N2O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 87.366 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 27 |
| LogP | 3.656 |
| Activity (Ki) in nM | 6309.57 |
| Polar Surface Area (PSA) | 41.57 |
| 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 | 0.79410588 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.59 |
| Ilogp | 3.19 |
| Xlogp3 | 3.48 |
| Wlogp | 5.69 |
| Mlogp | 2.58 |
| Silicos-it log p | 4.32 |
| Consensus log p | 3.85 |
| Esol log s | -4.2 |
| Esol solubility (mg/ml) | 0.0249 |
| Esol solubility (mol/l) | 0.0000624 |
| Esol class | Moderately |
| Ali log s | -4.04 |
| Ali solubility (mg/ml) | 0.0367 |
| Ali solubility (mol/l) | 0.0000922 |
| Ali class | Moderately |
| Silicos-it logsw | -5.51 |
| Silicos-it solubility (mg/ml) | 0.00124 |
| Silicos-it solubility (mol/l) | 0.0000031 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.26 |
| 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 | 2.31 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.379 |
| Logd | 3.588 |
| Logp | 3.931 |
| F (20%) | 0.06 |
| F (30%) | 0.003 |
| Mdck | - |
| Ppb | 95.04% |
| Vdss | 2.486 |
| Fu | 5.54% |
| Cyp1a2-inh | 0.082 |
| Cyp1a2-sub | 0.168 |
| Cyp2c19-inh | 0.697 |
| Cyp2c19-sub | 0.891 |
| Cl | 5.02 |
| T12 | 0.419 |
| H-ht | 0.496 |
| Dili | 0.656 |
| Roa | 0.764 |
| Fdamdd | 0.441 |
| Skinsen | 0.773 |
| Ec | 0.004 |
| Ei | 0.018 |
| Respiratory | 0.952 |
| Bcf | 1.443 |
| Igc50 | 2.424 |
| Lc50 | 3.829 |
| Lc50dm | 5.465 |
| Nr-ar | 0.095 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.71 |
| Nr-aromatase | 0.134 |
| Nr-er | 0.34 |
| Nr-er-lbd | 0.031 |
| Nr-ppar-gamma | 0.004 |
| Sr-are | 0.138 |
| Sr-atad5 | 0.009 |
| Sr-hse | 0.009 |
| Sr-mmp | 0.059 |
| Sr-p53 | 0.454 |
| Vol | 350.909 |
| Dense | 1.135 |
| Flex | 0.538 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 1 |
| Nonbiodegradable | 3 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.783 |
| Synth | 2.587 |
| Fsp3 | 0.588 |
| Mce-18 | 45.926 |
| Natural product-likeness | -1.426 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Accepted |
| Goldentriangle | Accepted |