| General Information | |
|---|---|
| ZINC ID | ZINC000029124429 |
| Molecular Weight (Da) | 429 |
| SMILES | CC(C)OCCn1/c(=N/C(=O)c2cccc(C(F)(F)F)c2F)cc(C(C)(C)C)n1C |
| Molecular Formula | C21F4N3O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 109.901 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 30 |
| LogP | 5.193 |
| Activity (Ki) in nM | 0.851 |
| Polar Surface Area (PSA) | 48.52 |
| 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 | 0.79539454 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.52 |
| Ilogp | 4.01 |
| Xlogp3 | 5.09 |
| Wlogp | 6.02 |
| Mlogp | 4.28 |
| Silicos-it log p | 5.42 |
| Consensus log p | 4.96 |
| Esol log s | -5.45 |
| Esol solubility (mg/ml) | 0.00151 |
| Esol solubility (mol/l) | 0.00000353 |
| Esol class | Moderately |
| Ali log s | -5.85 |
| Ali solubility (mg/ml) | 0.000604 |
| Ali solubility (mol/l) | 0.00000141 |
| Ali class | Moderately |
| Silicos-it logsw | -6.13 |
| Silicos-it solubility (mg/ml) | 0.000315 |
| Silicos-it solubility (mol/l) | 0.00000073 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.31 |
| 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 | 3 |
| Synthetic accessibility | 3.93 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.713 |
| Logd | 3.775 |
| Logp | 4.378 |
| F (20%) | 0.845 |
| F (30%) | 0.125 |
| Mdck | 2.30E-05 |
| Ppb | 0.9424 |
| Vdss | 4.079 |
| Fu | 0.0444 |
| Cyp1a2-inh | 0.273 |
| Cyp1a2-sub | 0.804 |
| Cyp2c19-inh | 0.854 |
| Cyp2c19-sub | 0.855 |
| Cl | 7.865 |
| T12 | 0.116 |
| H-ht | 0.768 |
| Dili | 0.913 |
| Roa | 0.506 |
| Fdamdd | 0.243 |
| Skinsen | 0.032 |
| Ec | 0.003 |
| Ei | 0.014 |
| Respiratory | 0.302 |
| Bcf | 1.671 |
| Igc50 | 3.438 |
| Lc50 | 4.9 |
| Lc50dm | 6.256 |
| Nr-ar | 0.006 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.028 |
| Nr-aromatase | 0.081 |
| Nr-er | 0.301 |
| Nr-er-lbd | 0.045 |
| Nr-ppar-gamma | 0.009 |
| Sr-are | 0.662 |
| Sr-atad5 | 0.001 |
| Sr-hse | 0.016 |
| Sr-mmp | 0.382 |
| Sr-p53 | 0.047 |
| Vol | 413.681 |
| Dense | 1.038 |
| Flex | 0.615 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 5 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 3 |
| Toxicophores | 0 |
| Qed | 0.66 |
| Synth | 3.135 |
| Fsp3 | 0.524 |
| Mce-18 | 21 |
| Natural product-likeness | -1.368 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 3 |
| Gsk | Rejected |
| Goldentriangle | Accepted |