| PUBCHEM ID |
76956539
|
| UNII |
YS81ADX3F1
|
| Preferred Term |
4'-METHYL-EPIGALLOCATECHIN-3'-SULFATE
|
| CAS |
1038922-76-7
|
| INCHIKEY |
MXQPVXBIHUDTSP-IUODEOHRSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
COc(c(O)cc([C@H]([C@@H](C1)O)Oc2c1c(O)cc(O)c2)c1)c1OS(O)(=O)=O
|
| Total Surface Area |
260,87
|
| Relative PSA |
0,47564
|
| TPSA |
171,36
|
| cLogS |
-1,106
|
| MW |
400,359
|
| cLogP |
-0,1773
|
| H-Acceptors |
10
|
| H-Donors |
5
|
| Ro5 violations |
0
|
| Druglikeness |
1,9352
|
| DrugScore |
0,817552731340282
|
| 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 |
-0,2967
|
| P-glycoprotein Substrate |
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 |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
1,3658
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,5345
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,3736
|
| Carcinogenicity (Three-class) |
Non-required
|
