| PUBCHEM ID |
71587093
|
| UNII |
3B2L14ZJZN
|
| Preferred Term |
GLUCOFRANGULIN A OCTAACETATE
|
| CAS |
27830-51-9
|
| INCHIKEY |
MKELHOZHVOEMJW-DEVZOIBGSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C[C@H]([C@H]([C@@H]([C@@H]1OC(C)=O)OC(C)=O)OC(C)=O)O[C@@H]1Oc(cc1C(c2cc(C)cc(OC(C)=O)c22)=O)cc(O[C@H]([C@H]([C@@H]3OC(C)=O)OC(C)=O)O[C@@H](COC(C)=O)[C@@H]3OC(C)=O)c1C2=O
|
| Total Surface Area |
651,38
|
| Relative PSA |
0,38441
|
| TPSA |
281,46
|
| cLogS |
-7,931
|
| MW |
914,816
|
| cLogP |
3,0129
|
| H-Acceptors |
22
|
| H-Donors |
0
|
| Ro5 violations |
2
|
| Druglikeness |
1,4762
|
| DrugScore |
0,081145242774128
|
| Mutagenic |
high
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
high
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2+
|
| Caco-2 Permeability II |
0,8126
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Inhibitor
|
| P-glycoprotein Inhibitor II |
Inhibitor
|
| Renal Organic Cation Transporter |
Non-inhibitor
|
| Subcellular localization |
Mitochondria
|
| CYP450 2C9 Substrate |
Non-substrate
|
| CYP450 2D6 Substrate |
Non-substrate
|
| CYP450 3A4 Substrate |
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 |
AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
-0,6048
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,6964
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,4769
|
| Carcinogenicity (Three-class) |
Non-required
|
