| General Information | |
|---|---|
| ZINC ID | ZINC000040891935 |
| Molecular Weight (Da) | 493 |
| SMILES | Fc1ccc(-c2noc(C3CCN(c4cnc5ccc(OC(F)(F)F)cc5c4)CC3)n2)c(Cl)c1 |
| Molecular Formula | C23Cl1F4N4O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 117.586 |
| HBA | 5 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 34 |
| LogP | 6.865 |
| Activity (Ki) in nM | 3.02 |
| Polar Surface Area (PSA) | 64.28 |
| 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 | 1.04069352 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 21 |
| Fraction csp3 | 0.26 |
| Ilogp | 4.27 |
| Xlogp3 | 6.37 |
| Wlogp | 7.66 |
| Mlogp | 4.23 |
| Silicos-it log p | 5.51 |
| Consensus log p | 5.61 |
| Esol log s | -7.04 |
| Esol solubility (mg/ml) | 0.0000454 |
| Esol solubility (mol/l) | 9.21E-08 |
| Esol class | Poorly sol |
| Ali log s | -7.51 |
| Ali solubility (mg/ml) | 0.0000152 |
| Ali solubility (mol/l) | 3.08E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.05 |
| Silicos-it solubility (mg/ml) | 0.00000044 |
| Silicos-it solubility (mol/l) | 8.93E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.78 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 2 |
| 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 | 3.47 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.007 |
| Logd | 4.59 |
| Logp | 6.38 |
| F (20%) | 0.001 |
| F (30%) | 0.001 |
| Mdck | 1.72E-05 |
| Ppb | 1.006 |
| Vdss | 5.374 |
| Fu | 0.0075 |
| Cyp1a2-inh | 0.752 |
| Cyp1a2-sub | 0.718 |
| Cyp2c19-inh | 0.774 |
| Cyp2c19-sub | 0.06 |
| Cl | 3.567 |
| T12 | 0.022 |
| H-ht | 0.999 |
| Dili | 0.985 |
| Roa | 0.905 |
| Fdamdd | 0.877 |
| Skinsen | 0.462 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.677 |
| Bcf | 2.716 |
| Igc50 | 4.756 |
| Lc50 | 5.755 |
| Lc50dm | 6.491 |
| Nr-ar | 0.018 |
| Nr-ar-lbd | 0.712 |
| Nr-ahr | 0.943 |
| Nr-aromatase | 0.903 |
| Nr-er | 0.345 |
| Nr-er-lbd | 0.051 |
| Nr-ppar-gamma | 0.1 |
| Sr-are | 0.858 |
| Sr-atad5 | 0.813 |
| Sr-hse | 0.76 |
| Sr-mmp | 0.605 |
| Sr-p53 | 0.96 |
| Vol | 438.266 |
| Dense | 1.123 |
| Flex | 0.179 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 3 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 3 |
| Toxicophores | 1 |
| Qed | 0.309 |
| Synth | 2.656 |
| Fsp3 | 0.261 |
| Mce-18 | 68 |
| Natural product-likeness | -2.008 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 3 |
| Gsk | Rejected |
| Goldentriangle | Accepted |