| PUBCHEM ID |
90478925
|
| UNII |
VSD10N68WY
|
| Preferred Term |
GRATIOSIDE MONOHYDRATE
|
| CAS |
|
| INCHIKEY |
CEMJEHYEYPSFCH-ODEXAWOHSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC(C)([C@@H](CC1)O[C@@]1(C)[C@H](CC1)[C@](C)(C2)[C@@]1(C)[C@@H](CC=C([C@@H]1CC3)C(C)(C)[C@@H]3O[C@H]([C@H]([C@@H]3O)O)O[C@@H](CO)[C@@H]3O)[C@]1(C)C2=O)O[C@H]([C@H]([C@@H]1O)O)O[C@@H](CO)[C@@H]1O
|
| Total Surface Area |
547,9
|
| Relative PSA |
0,30633
|
| TPSA |
225,06
|
| cLogS |
-4,987
|
| MW |
796,988
|
| cLogP |
1,353
|
| H-Acceptors |
14
|
| H-Donors |
8
|
| Ro5 violations |
3
|
| Druglikeness |
-6,5696
|
| DrugScore |
0,190897002777047
|
| 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 |
-0,4403
|
| 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 |
Inhibitor
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
0,903
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,933
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
4,1051
|
| Carcinogenicity (Three-class) |
Non-required
|
