| PUBCHEM ID |
76961591
|
| UNII |
9B1ITA9M12
|
| Preferred Term |
1',3,3',4,4',6,6'-HEPTA-O-ALLYLSUCROSE
|
| CAS |
|
| INCHIKEY |
XLTMJSHOMITHER-SGSVQRLMSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C=CCOC[C@@H]([C@@H]([C@H]1OCC=C)OCC=C)O[C@]1(COCC=C)O[C@@H]([C@H]([C@@H]1OCC=C)O)O[C@@H](COCC=C)[C@@H]1OCC=C
|
| Total Surface Area |
512,64
|
| Relative PSA |
0,22062
|
| TPSA |
112,53
|
| cLogS |
-3,777
|
| MW |
622,749
|
| cLogP |
3,1115
|
| H-Acceptors |
11
|
| H-Donors |
1
|
| Ro5 violations |
2
|
| Druglikeness |
-8,2555
|
| DrugScore |
0,117928557013366
|
| Mutagenic |
low
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
high
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA-
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
0,4463
|
| P-glycoprotein Substrate |
Non-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 |
1,4263
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,1291
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,0884
|
| Carcinogenicity (Three-class) |
Non-required
|
