| PUBCHEM ID |
76959811
|
| UNII |
4EMA34M59L
|
| Preferred Term |
EPIGALLOCATECHIN GALLATE 3-STEARATE
|
| CAS |
|
| INCHIKEY |
XVGMSMYWFKEPHT-JGBHCADMSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CCCCCCCCCCCCCCCCCC(Oc(cc(cc1O)C(O[C@H](C2)[C@@H](c(cc3O)cc(O)c3O)Oc3c2c(O)cc(O)c3)=O)c1O)=O
|
| Total Surface Area |
560,41
|
| Relative PSA |
0,2637
|
| TPSA |
203,44
|
| cLogS |
-7,076
|
| MW |
724,841
|
| cLogP |
9,6571
|
| H-Acceptors |
12
|
| H-Donors |
7
|
| Ro5 violations |
4
|
| Druglikeness |
-25,458
|
| DrugScore |
7,45425485536616E-02
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
none
|
| Blood-Brain Barrier |
BBB-
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
-0,544
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Non-inhibitor
|
| P-glycoprotein Inhibitor II |
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 |
Non-inhibitor
|
| CYP450 2C9 Inhibitor |
Non-inhibitor
|
| CYP450 2D6 Inhibitor |
Non-inhibitor
|
| CYP450 2C19 Inhibitor |
Non-inhibitor
|
| CYP450 3A4 Inhibitor |
Non-inhibitor
|
| CYP Inhibitory Promiscuity |
Low CYP Inhibitory Promiscuity
|
| Human Ether-a-go-go-Related Gene Inhibition I |
Weak inhibitor
|
| Human Ether-a-go-go-Related Gene Inhibition II |
Inhibitor
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
0,4442
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
1,5026
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,5511
|
| Carcinogenicity (Three-class) |
Non-required
|
