| General Information | |
|---|---|
| ZINC ID | ZINC000014975742 |
| Molecular Weight (Da) | 411 |
| SMILES | CC1(C)C(C(=O)c2cn(CC3CCOCC3)c3c(F)c(F)c(F)c(F)c23)C1(C)C |
| Molecular Formula | C22F4N1O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 99.93 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 29 |
| LogP | 4.757 |
| Activity (Ki) in nM | 4.898 |
| Polar Surface Area (PSA) | 31.23 |
| 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 | 0.646 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.59 |
| Ilogp | 3.75 |
| Xlogp3 | 4.74 |
| Wlogp | 7.17 |
| Mlogp | 4.79 |
| Silicos-it log p | 6.59 |
| Consensus log p | 5.41 |
| Esol log s | -5.34 |
| Esol solubility (mg/ml) | 0.00187 |
| Esol solubility (mol/l) | 0.00000454 |
| Esol class | Moderately |
| Ali log s | -5.13 |
| Ali solubility (mg/ml) | 0.00308 |
| Ali solubility (mol/l) | 0.00000749 |
| Ali class | Moderately |
| Silicos-it logsw | -6.86 |
| Silicos-it solubility (mg/ml) | 0.0000563 |
| Silicos-it solubility (mol/l) | 0.00000013 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.44 |
| Lipinski number of violations | 1 |
| 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 | 2 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.18 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.063 |
| Logd | 4.074 |
| Logp | 5.706 |
| F (20%) | 0.015 |
| F (30%) | 0.028 |
| Mdck | 3.80E-05 |
| Ppb | 0.9788 |
| Vdss | 1.256 |
| Fu | 0.0156 |
| Cyp1a2-inh | 0.065 |
| Cyp1a2-sub | 0.612 |
| Cyp2c19-inh | 0.748 |
| Cyp2c19-sub | 0.468 |
| Cl | 3.679 |
| T12 | 0.015 |
| H-ht | 0.593 |
| Dili | 0.234 |
| Roa | 0.546 |
| Fdamdd | 0.937 |
| Skinsen | 0.273 |
| Ec | 0.005 |
| Ei | 0.703 |
| Respiratory | 0.919 |
| Bcf | 1.689 |
| Igc50 | 5.072 |
| Lc50 | 6.17 |
| Lc50dm | 7.422 |
| Nr-ar | 0.007 |
| Nr-ar-lbd | 0.024 |
| Nr-ahr | 0.594 |
| Nr-aromatase | 0.954 |
| Nr-er | 0.268 |
| Nr-er-lbd | 0.437 |
| Nr-ppar-gamma | 0.756 |
| Sr-are | 0.751 |
| Sr-atad5 | 0.002 |
| Sr-hse | 0.049 |
| Sr-mmp | 0.792 |
| Sr-p53 | 0.617 |
| Vol | 394.507 |
| Dense | 1.042 |
| Flex | 0.2 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 3 |
| Qed | 0.288 |
| Synth | 3.167 |
| Fsp3 | 0.591 |
| Mce-18 | 71.257 |
| Natural product-likeness | -0.359 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |