| PUBCHEM ID |
56962372
|
| UNII |
V2P38EX6FT
|
| Preferred Term |
23-O-ACETYLSHENGMANOL-3-O-.BETA.-D-XYLOPYRANOSIDE
|
| CAS |
62498-88-8
|
| INCHIKEY |
IHEJMZHKJYHVFF-JUKRZFGDSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C[C@H](C[C@H]([C@@H]1OC1(C)C)OC(C)=O)[C@H]([C@@](C)(CC1)[C@@](C)([C@H]2O)[C@H](CC3)[C@]1(C1)[C@@]1(CC1)[C@@H]3C(C)(C)[C@H]1O[C@@H]([C@@H]([C@H]1O)O)OC[C@H]1O)C2=O
|
| Total Surface Area |
461,93
|
| Relative PSA |
0,27305
|
| TPSA |
155,28
|
| cLogS |
-5,735
|
| MW |
662,858
|
| cLogP |
3,2879
|
| H-Acceptors |
10
|
| H-Donors |
4
|
| Ro5 violations |
1
|
| Druglikeness |
-5,9138
|
| DrugScore |
0,172290291478085
|
| 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 |
-0,0049
|
| 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 |
1,2378
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
1,0268
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
I
|
| Rat Acute Toxicity |
3,3569
|
| Carcinogenicity (Three-class) |
Non-required
|
