| PUBCHEM ID |
71260094
|
| UNII |
074D703K9R
|
| Preferred Term |
EPICATECHIN-3'-SULFATE
|
| CAS |
1038922-77-8
|
| INCHIKEY |
VBSMBNMUYITMLB-IUODEOHRSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
O[C@H](C1)[C@@H](c(cc2)cc(OS(O)(=O)=O)c2O)Oc2c1c(O)cc(O)c2
|
| Total Surface Area |
238,61
|
| Relative PSA |
0,4781
|
| TPSA |
162,13
|
| cLogS |
-1,088
|
| MW |
370,333
|
| cLogP |
-0,1073
|
| H-Acceptors |
9
|
| H-Donors |
5
|
| Ro5 violations |
0
|
| Druglikeness |
1,4615
|
| DrugScore |
0,816398480140135
|
| 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 |
-0,568
|
| P-glycoprotein Substrate |
Non-substrate
|
| P-glycoprotein Inhibitor I |
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 |
Non-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 |
Non-inhibitor
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogens |
Carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
1,325
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,5199
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,3334
|
| Carcinogenicity (Three-class) |
Non-required
|
