| PUBCHEM ID |
72734319
|
| UNII |
POY3S0T3BD
|
| Preferred Term |
ASTROMICIN SULFATE
|
| CAS |
72275-67-3
|
| INCHIKEY |
TYNZVWXDLOJTIM-QQFWICJTSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C[C@@H]([C@H](CC[C@H]1N)O[C@@H]1O[C@H]([C@H]([C@@H]([C@@H]([C@H]1N(C)C(CN)=O)OC)O)N)[C@H]1O)N
|
| Total Surface Area |
294,39
|
| Relative PSA |
0,45474
|
| TPSA |
192,54
|
| cLogS |
-0,469
|
| MW |
405,494
|
| cLogP |
-4,6473
|
| H-Acceptors |
11
|
| H-Donors |
6
|
| Ro5 violations |
2
|
| Druglikeness |
3,4196
|
| DrugScore |
0,859746075083773
|
| 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 |
-0,3504
|
| 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 |
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 |
1,7216
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,1915
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,3918
|
| Carcinogenicity (Three-class) |
Non-required
|
