| PUBCHEM ID |
91864486
|
| UNII |
190WVE7SJX
|
| Preferred Term |
SUCROSE 6'-BENZOATE
|
| CAS |
144598-04-9
|
| INCHIKEY |
YMQCLMACBCKBTL-OVUASUNJSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
OC[C@@H]([C@@H]([C@H]([C@@H]1O)O)O)O[C@H]1O[C@](CO)([C@@H]1O)O[C@@H](COC(c2ccccc2)=O)[C@@H]1O
|
| Total Surface Area |
300,15
|
| Relative PSA |
0,48223
|
| TPSA |
195,6
|
| cLogS |
-0,898
|
| MW |
446,403
|
| cLogP |
-2,6818
|
| H-Acceptors |
12
|
| H-Donors |
7
|
| Ro5 violations |
2
|
| Druglikeness |
-7,8352
|
| DrugScore |
0,147804422972367
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
high
|
| Irritant |
high
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA-
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
-0,6614
|
| 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 |
1,5342
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,342
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
1,8868
|
| Carcinogenicity (Three-class) |
Non-required
|
