| PUBCHEM ID |
76965694
|
| UNII |
4335L1O09Y
|
| Preferred Term |
2-DEOXY-4-O-(3-DEOXY-4-C-METHYL-3-(METHYLAMINO)-.BETA.-L-ARABINOPYRANOSYL)-6-O-(2,6-DIAMINO-2,6-DIDEOXY-.ALPHA.-D-GLUCO-HEXOPYRANOSYL)-L-STREPTAMINE
|
| CAS |
|
| INCHIKEY |
YQGZDAPJXRYYLX-IHJSXESISA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C[C@](CO[C@@H]([C@@H]1O)O[C@@H]([C@@H](C[C@@H]([C@H]2O[C@@H]([C@@H]([C@H]3O)N)O[C@H](CN)[C@H]3O)N)N)[C@H]2O)([C@@H]1NC)O
|
| Total Surface Area |
329
|
| Relative PSA |
0,54116
|
| TPSA |
254,18
|
| cLogS |
-0,089
|
| MW |
481,545
|
| cLogP |
-6,6202
|
| H-Acceptors |
14
|
| H-Donors |
10
|
| Ro5 violations |
2
|
| Druglikeness |
6,6858
|
| DrugScore |
0,774240876593689
|
| 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 |
-0,3455
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Non-inhibitor
|
| P-glycoprotein Inhibitor II |
Non-inhibitor
|
| Renal Organic Cation Transporter |
Non-inhibitor
|
| Subcellular localization |
Lysosome
|
| 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 |
2,1302
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,0204
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
1,8438
|
| Carcinogenicity (Three-class) |
Non-required
|
