| PUBCHEM ID |
76972661
|
| UNII |
JAZ7ID45Z2
|
| Preferred Term |
DIHYDROSTREPTOMYCIN TRIHYDROCHLORIDE
|
| CAS |
6533-54-6
|
| INCHIKEY |
GTWWNIBBCIXNTE-CZDSEFAFSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C[C@H]([C@@](CO)([C@@H]1O[C@H]([C@@H]([C@H]2O)NC)O[C@H](CO)[C@H]2O)O)O[C@@H]1O[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O)N=C(N)N)O)N=C(N)N)[C@H]1O
|
| Total Surface Area |
392,73
|
| Relative PSA |
0,61202
|
| TPSA |
339,59
|
| cLogS |
-0,74
|
| MW |
583,594
|
| cLogP |
-7,6474
|
| H-Acceptors |
19
|
| H-Donors |
13
|
| Ro5 violations |
3
|
| Druglikeness |
2,959
|
| DrugScore |
0,614219550587818
|
| 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 |
-0,5721
|
| 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 |
AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
Low FHMT
|
| Fish Toxicity II |
1,7259
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,2113
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,3053
|
| Carcinogenicity (Three-class) |
Non-required
|
