| PUBCHEM ID |
70698290
|
| UNII |
38OGU4B6JD
|
| Preferred Term |
CIMIRACEMOSIDE D
|
| CAS |
290821-39-5
|
| INCHIKEY |
HZIBYJCDCHVSPK-RKUDFBBFSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C[C@H](C[C@H]1O2)[C@H]([C@@](C)([C@@H](C3)OC(C)=O)[C@@](C)([C@H]4O)[C@H](CC5)[C@]3(C3)[C@@]3(CC3)[C@@H]5C(C)(C)[C@H]3O[C@@H]([C@@H]([C@H]3O)O)OC[C@@H]3O)[C@@]24O[C@@H]1C(C)(C)O
|
| Total Surface Area |
448,53
|
| Relative PSA |
0,28658
|
| TPSA |
164,37
|
| cLogS |
-5,449
|
| MW |
678,857
|
| cLogP |
2,3444
|
| H-Acceptors |
11
|
| H-Donors |
5
|
| Ro5 violations |
2
|
| Druglikeness |
-5,7225
|
| DrugScore |
0,18618967276737
|
| 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 |
0,3168
|
| 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 |
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 |
1,2479
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,9145
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
I
|
| Rat Acute Toxicity |
3,0555
|
| Carcinogenicity (Three-class) |
Non-required
|
