| PUBCHEM ID |
71587485
|
| UNII |
M2KL5345JT
|
| Preferred Term |
GINSENOSIDE B1
|
| CAS |
132929-86-3
|
| INCHIKEY |
GZYPWOGIYAIIPV-BUCCWPEWSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C[C@@](CCC=C(C)C)([C@H](CC1)[C@H]([C@H](C2)O)[C@@]1(C)[C@@](C)(CC1)[C@@H]2[C@](C)(CC2)[C@H]1C(C)(C)[C@@H]2O[C@H]([C@H]([C@@H]1O)O[C@H]([C@H]([C@@H]2O)O)O[C@@H](CO)[C@@H]2O)O[C@@H](CO)[C@@H]1O)O[C@H]([C@H]([C@@H]1O)O)O[C@@H](CO[C@@H]([C@H]([C@@H]2O)O)O[C@@
|
| Total Surface Area |
759,47
|
| Relative PSA |
0,36407
|
| TPSA |
377,29
|
| cLogS |
-4,704
|
| MW |
1109,3
|
| cLogP |
-0,7048
|
| H-Acceptors |
23
|
| H-Donors |
15
|
| Ro5 violations |
3
|
| Druglikeness |
-7,0546
|
| DrugScore |
0,196657200289835
|
| 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 |
-0,5964
|
| 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 |
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 |
Inhibitor
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
1,2676
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,9263
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
I
|
| Rat Acute Toxicity |
4,0254
|
| Carcinogenicity (Three-class) |
Non-required
|
