| General Information | |
|---|---|
| ZINC ID | ZINC000103237167 |
| Molecular Weight (Da) | 435 |
| SMILES | CC(C)(O)c1cc(-c2nc(NCCc3ccc(F)cc3)nc(OCF)n2)ccc1Cl |
| Molecular Formula | C21Cl1F2N4O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 111.348 |
| HBA | 5 |
| HBD | 2 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 30 |
| LogP | 5.292 |
| Activity (Ki) in nM | 0.776 |
| Polar Surface Area (PSA) | 80.16 |
| 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 | 0.96898913 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.29 |
| Ilogp | 3.98 |
| Xlogp3 | 5.09 |
| Wlogp | 5.06 |
| Mlogp | 3.48 |
| Silicos-it log p | 5.11 |
| Consensus log p | 4.54 |
| Esol log s | -5.66 |
| Esol solubility (mg/ml) | 0.000954 |
| Esol solubility (mol/l) | 0.00000219 |
| Esol class | Moderately |
| Ali log s | -6.52 |
| Ali solubility (mg/ml) | 0.000132 |
| Ali solubility (mol/l) | 0.0000003 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.63 |
| Silicos-it solubility (mg/ml) | 0.00000101 |
| Silicos-it solubility (mol/l) | 2.33E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.34 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| 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 | 3.42 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.647 |
| Logd | 3.325 |
| Logp | 4.293 |
| F (20%) | 0.034 |
| F (30%) | 0.029 |
| Mdck | 4.71E-05 |
| Ppb | 0.9679 |
| Vdss | 1.854 |
| Fu | 0.013 |
| Cyp1a2-inh | 0.97 |
| Cyp1a2-sub | 0.747 |
| Cyp2c19-inh | 0.746 |
| Cyp2c19-sub | 0.068 |
| Cl | 7.941 |
| T12 | 0.188 |
| H-ht | 0.982 |
| Dili | 0.677 |
| Roa | 0.588 |
| Fdamdd | 0.957 |
| Skinsen | 0.133 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.906 |
| Bcf | 1.265 |
| Igc50 | 4.176 |
| Lc50 | 4.185 |
| Lc50dm | 5.866 |
| Nr-ar | 0.013 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.701 |
| Nr-aromatase | 0.021 |
| Nr-er | 0.093 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.003 |
| Sr-are | 0.477 |
| Sr-atad5 | 0.028 |
| Sr-hse | 0.004 |
| Sr-mmp | 0.234 |
| Sr-p53 | 0.011 |
| Vol | 411.288 |
| Dense | 1.056 |
| Flex | 0.368 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 3 |
| Toxicophores | 0 |
| Qed | 0.59 |
| Synth | 3.244 |
| Fsp3 | 0.286 |
| Mce-18 | 20 |
| Natural product-likeness | -0.57 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 3 |
| Gsk | Rejected |
| Goldentriangle | Accepted |