| PUBCHEM ID |
86278313
|
| UNII |
5320Y1031D
|
| Preferred Term |
2-(2-((6-(2-CHLOROPHENOXY)-5-FLUOROPYRIMIDIN-4-YL)OXY)PHENYL)-2-(METHOXYIMINO)ACETIC ACID, (E)-
|
| CAS |
852429-81-3
|
| INCHIKEY |
DWYSXTSOQQMQQZ-LFVJCYFKSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CO/N=C(/C(O)=O)\c(cccc1)c1Oc(ncnc1Oc(cccc2)c2Cl)c1F
|
| Total Surface Area |
301,4
|
| Relative PSA |
0,29725
|
| TPSA |
103,13
|
| cLogS |
-7,844
|
| MW |
417,779
|
| cLogP |
3,7168
|
| H-Acceptors |
8
|
| H-Donors |
1
|
| Ro5 violations |
0
|
| Druglikeness |
0,94639
|
| DrugScore |
0,279670434614699
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
low
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
0,9838
|
| P-glycoprotein Substrate |
Non-substrate
|
| P-glycoprotein Inhibitor I |
Non-inhibitor
|
| P-glycoprotein Inhibitor II |
Non-inhibitor
|
| Renal Organic Cation Transporter |
Non-inhibitor
|
| Subcellular localization |
Mitochondria
|
| CYP450 2C9 Substrate |
Non-substrate
|
| CYP450 2D6 Substrate |
Non-substrate
|
| CYP450 3A4 Substrate |
Substrate
|
| CYP450 1A2 Inhibitor |
Inhibitor
|
| CYP450 2C9 Inhibitor |
Non-inhibitor
|
| CYP450 2D6 Inhibitor |
Non-inhibitor
|
| CYP450 2C19 Inhibitor |
Inhibitor
|
| CYP450 3A4 Inhibitor |
Non-inhibitor
|
| CYP Inhibitory Promiscuity |
High CYP Inhibitory Promiscuity
|
| Human Ether-a-go-go-Related Gene Inhibition I |
Weak inhibitor
|
| Human Ether-a-go-go-Related Gene Inhibition II |
Non-inhibitor
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
Low FHMT
|
| Fish Toxicity II |
1,1679
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,8762
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,4291
|
| Carcinogenicity (Three-class) |
Non-required
|
