| General Information | |
|---|---|
| ZINC ID | ZINC000045259908 |
| Molecular Weight (Da) | 412 |
| SMILES | Cc1cc(NC(=O)C(C)(C(F)(F)F)C(F)(F)F)cc(CN2CCOCC2)c1C |
| Molecular Formula | C18F6N2O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 92.407 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 28 |
| LogP | 4.143 |
| Activity (Ki) in nM | 2.692 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | - |
| Androgen receptor binding | + |
| Plasma protein binding | 0.87557733 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.61 |
| Ilogp | 3.44 |
| Xlogp3 | 3.84 |
| Wlogp | 6 |
| Mlogp | 2.8 |
| Silicos-it log p | 4.84 |
| Consensus log p | 4.19 |
| Esol log s | -4.51 |
| Esol solubility (mg/ml) | 0.0127 |
| Esol solubility (mol/l) | 0.0000307 |
| Esol class | Moderately |
| Ali log s | -4.41 |
| Ali solubility (mg/ml) | 0.0161 |
| Ali solubility (mol/l) | 0.000039 |
| Ali class | Moderately |
| Silicos-it logsw | -5.88 |
| Silicos-it solubility (mg/ml) | 0.00054 |
| Silicos-it solubility (mol/l) | 0.00000131 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.09 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| 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 | 2.47 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.83 |
| Logd | 3.701 |
| Logp | 4.394 |
| F (20%) | 0.299 |
| F (30%) | 0.003 |
| Mdck | 1.24E-05 |
| Ppb | 0.9595 |
| Vdss | 2.502 |
| Fu | 0.0408 |
| Cyp1a2-inh | 0.072 |
| Cyp1a2-sub | 0.159 |
| Cyp2c19-inh | 0.625 |
| Cyp2c19-sub | 0.909 |
| Cl | 5.63 |
| T12 | 0.384 |
| H-ht | 0.474 |
| Dili | 0.671 |
| Roa | 0.617 |
| Fdamdd | 0.384 |
| Skinsen | 0.817 |
| Ec | 0.004 |
| Ei | 0.014 |
| Respiratory | 0.963 |
| Bcf | 1.617 |
| Igc50 | 2.407 |
| Lc50 | 3.99 |
| Lc50dm | 5.851 |
| Nr-ar | 0.158 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.718 |
| Nr-aromatase | 0.254 |
| Nr-er | 0.328 |
| Nr-er-lbd | 0.042 |
| Nr-ppar-gamma | 0.005 |
| Sr-are | 0.146 |
| Sr-atad5 | 0.008 |
| Sr-hse | 0.018 |
| Sr-mmp | 0.113 |
| Sr-p53 | 0.46 |
| Vol | 368.205 |
| Dense | 1.119 |
| 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 | 1 |
| Toxicophores | 2 |
| Qed | 0.754 |
| Synth | 2.752 |
| Fsp3 | 0.611 |
| Mce-18 | 47.793 |
| Natural product-likeness | -1.327 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |