| PUBCHEM ID |
90479185
|
| UNII |
1CU3L244Z4
|
| Preferred Term |
PENTAACETYL-N-METHYL-.ALPHA.-L-GLUCOSAMINE
|
| CAS |
7460-96-0
|
| INCHIKEY |
UNJOGVVOSNJNEB-QUSNUVHPSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC(N(C)[C@H]([C@H]1OC(C)=O)[C@@H](OC(C)=O)O[C@H](COC(C)=O)[C@H]1OC(C)=O)=O
|
| Total Surface Area |
298,87
|
| Relative PSA |
0,39733
|
| TPSA |
134,74
|
| cLogS |
-1,301
|
| MW |
403,383
|
| cLogP |
-0,4055
|
| H-Acceptors |
11
|
| H-Donors |
0
|
| Ro5 violations |
1
|
| Druglikeness |
2,8854
|
| DrugScore |
0,845082592667374
|
| 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 |
0,7382
|
| 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 |
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 |
AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
Low FHMT
|
| Fish Toxicity II |
1,0685
|
| Tetrahymena Pyriformis Toxicity I |
Low TPT
|
| Tetrahymena Pyriformis Toxicity II |
-0,2471
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,1571
|
| Carcinogenicity (Three-class) |
Non-required
|
