| PUBCHEM ID |
76968564
|
| UNII |
095P5X5E5T
|
| Preferred Term |
2,4,6-TRIS(HYDROGEN SULFATE)-.ALPHA.-D-MANNOSE
|
| CAS |
|
| INCHIKEY |
WNKMIDFDHUPZAW-RDQKPOQOSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
O[C@@H]([C@@H]([C@@H](COS(O)(=O)=O)O[C@@H]1O)OS(O)(=O)=O)[C@@H]1OS(O)(=O)=O
|
| Total Surface Area |
233,75
|
| Relative PSA |
0,81814
|
| TPSA |
265,63
|
| cLogS |
3,689
|
| MW |
420,344
|
| cLogP |
-7,4652
|
| H-Acceptors |
15
|
| H-Donors |
5
|
| Ro5 violations |
1
|
| Druglikeness |
-0,3941
|
| DrugScore |
0,603926843617222
|
| 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 |
-0,4588
|
| P-glycoprotein Substrate |
Non-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 |
Non-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 |
Low FHMT
|
| Fish Toxicity II |
1,8656
|
| Tetrahymena Pyriformis Toxicity I |
Low TPT
|
| Tetrahymena Pyriformis Toxicity II |
-0,1297
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,2655
|
| Carcinogenicity (Three-class) |
Non-required
|
