| PUBCHEM ID |
86278266
|
| UNII |
BH4J9161YU
|
| Preferred Term |
SALVIANOLIC ACID E
|
| CAS |
142998-46-7
|
| INCHIKEY |
SOXUSBQFIOBYJU-VPIXDIMLSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
OC([C@H](Cc(cc1)cc(O)c1O)OC(/C=C/c(c(/C(/C(O[C@@H](Cc(cc1)cc(O)c1O)C(O)=O)=O)=C/c(cc1)cc(O)c1O)c1O)ccc1O)=O)=O
|
| Total Surface Area |
510,77
|
| Relative PSA |
0,39775
|
| TPSA |
289,04
|
| cLogS |
-3,803
|
| MW |
718,618
|
| cLogP |
2,5776
|
| H-Acceptors |
16
|
| H-Donors |
10
|
| Ro5 violations |
3
|
| Druglikeness |
-3,203
|
| DrugScore |
0,141105081999224
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
high
|
| Irritant |
none
|
| Blood-Brain Barrier |
BBB-
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
-0,4044
|
| P-glycoprotein Substrate |
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 |
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 |
-0,233
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,6784
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,1623
|
| Carcinogenicity (Three-class) |
Non-required
|
