| PUBCHEM ID |
90479239
|
| UNII |
058XUH0IY1
|
| Preferred Term |
N4-.BETA.-D-GLUCOSYLSULFANILAMIDE N,N',2,3,4,6-HEXAACETATE
|
| CAS |
1195249-77-4
|
| INCHIKEY |
HJAYHQKESVDQDQ-GNADVCDUSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC(NS(c(cc1)ccc1N([C@H]([C@H]([C@@H]1OC(C)=O)OC(C)=O)O[C@@H](COC(C)=O)[C@@H]1OC(C)=O)C(C)=O)(=O)=O)=O
|
| Total Surface Area |
416,42
|
| Relative PSA |
0,41264
|
| TPSA |
206,36
|
| cLogS |
-2,981
|
| MW |
586,569
|
| cLogP |
0,4682
|
| H-Acceptors |
15
|
| H-Donors |
1
|
| Ro5 violations |
2
|
| Druglikeness |
5,6838
|
| DrugScore |
0,282989474115761
|
| Mutagenic |
high
|
| Tumorigenic |
low
|
| Reproductive Effective |
none
|
| Irritant |
none
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
0,4818
|
| P-glycoprotein Substrate |
Non-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 |
Non-substrate
|
| CYP450 1A2 Inhibitor |
Non-inhibitor
|
| CYP450 2C9 Inhibitor |
Inhibitor
|
| CYP450 2D6 Inhibitor |
Non-inhibitor
|
| CYP450 2C19 Inhibitor |
Non-inhibitor
|
| CYP450 3A4 Inhibitor |
Inhibitor
|
| CYP Inhibitory Promiscuity |
High 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 |
1,2896
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,4124
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,3675
|
| Carcinogenicity (Three-class) |
Non-required
|
