| PUBCHEM ID |
71312510
|
| UNII |
HKI01R84M9
|
| Preferred Term |
DEOXYNIVALENOL 3-GLUCOSIDE
|
| CAS |
131180-21-7
|
| INCHIKEY |
PUMXWMGECQIOGB-SMSDQXDJSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C[C@@](C[C@@H]([C@@H]1O[C@H]2C=C(C)C3=O)O[C@H]([C@H]([C@@H]4O)O)O[C@@H](CO)[C@@H]4O)([C@@]11OC1)[C@]2(CO)[C@H]3O
|
| Total Surface Area |
297,5
|
| Relative PSA |
0,4682
|
| TPSA |
178,67
|
| cLogS |
-1,03
|
| MW |
458,458
|
| cLogP |
-3,0095
|
| H-Acceptors |
11
|
| H-Donors |
6
|
| Ro5 violations |
2
|
| Druglikeness |
-3,514
|
| DrugScore |
5,35662871742735E-02
|
| Mutagenic |
high
|
| Tumorigenic |
high
|
| Reproductive Effective |
high
|
| Irritant |
high
|
| Blood-Brain Barrier |
BBB-
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
-0,4071
|
| 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 |
Non-inhibitor
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
0,8124
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,5597
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
I
|
| Rat Acute Toxicity |
4,0966
|
| Carcinogenicity (Three-class) |
Non-required
|
