| General Information | |
|---|---|
| ZINC ID | ZINC000043205238 |
| Molecular Weight (Da) | 453 |
| SMILES | CC(C)(C)c1ccc2oc(N3CCCN(c4ncc(C(F)(F)F)cc4Cl)CC3)nc2c1 |
| Molecular Formula | C22Cl1F3N4O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 114.456 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 31 |
| LogP | 6.104 |
| Activity (Ki) in nM | 0.513 |
| Polar Surface Area (PSA) | 45.4 |
| 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 | 0.98015749 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.45 |
| Ilogp | 4.06 |
| Xlogp3 | 6.62 |
| Wlogp | 6.3 |
| Mlogp | 4.55 |
| Silicos-it log p | 5.06 |
| Consensus log p | 5.32 |
| Esol log s | -6.91 |
| Esol solubility (mg/ml) | 5.54E-05 |
| Esol solubility (mol/l) | 1.22E-07 |
| Esol class | Poorly sol |
| Ali log s | -7.37 |
| Ali solubility (mg/ml) | 1.91E-05 |
| Ali solubility (mol/l) | 4.22E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.71 |
| Silicos-it solubility (mg/ml) | 8.93E-06 |
| Silicos-it solubility (mol/l) | 1.97E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.36 |
| 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 | 2 |
| Synthetic accessibility | 3.7 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.832 |
| Logd | 4.707 |
| Logp | 6.597 |
| F (20%) | 0.014 |
| F (30%) | 0.473 |
| Mdck | 1.24E-05 |
| Ppb | 1.0017 |
| Vdss | 3.285 |
| Fu | 0.0128 |
| Cyp1a2-inh | 0.249 |
| Cyp1a2-sub | 0.921 |
| Cyp2c19-inh | 0.788 |
| Cyp2c19-sub | 0.13 |
| Cl | 5.064 |
| T12 | 0.011 |
| H-ht | 0.943 |
| Dili | 0.916 |
| Roa | 0.836 |
| Fdamdd | 0.93 |
| Skinsen | 0.093 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.813 |
| Bcf | 1.833 |
| Igc50 | 4.965 |
| Lc50 | 6.113 |
| Lc50dm | 6.791 |
| Nr-ar | 0.104 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.337 |
| Nr-aromatase | 0.854 |
| Nr-er | 0.481 |
| Nr-er-lbd | 0.292 |
| Nr-ppar-gamma | 0.545 |
| Sr-are | 0.908 |
| Sr-atad5 | 0.019 |
| Sr-hse | 0.286 |
| Sr-mmp | 0.691 |
| Sr-p53 | 0.844 |
| Vol | 422.578 |
| Dense | 1.07 |
| Flex | 23 |
| Nstereo | 0.174 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 5 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 3 |
| Qed | 1 |
| Synth | 0.483 |
| Fsp3 | 2.631 |
| Mce-18 | 0.455 |
| Natural product-likeness | 62.438 |
| Alarm nmr | -1.757 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |