| PUBCHEM ID |
121225689
|
| UNII |
AJY431WN1J
|
| Preferred Term |
SIOMYCIN A
|
| CAS |
12656-09-6
|
| INCHIKEY |
AKFVOKPQHFBYCA-KJULAZMPSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC(C)[C@@H](C(NC(C(NC(C(N[C@H](C)C(N[C@@](CC1)([C@@H](c2csc([C@@H]([C@@H](C)O3)NC(c4csc([C@H]([C@](C)([C@@H](C)O)O)NC([C@@H]5N=C(/C(/NC([C@H]([C@@H](C)O)NC6=O)=O)=C\C)SC5)=O)n4)=O)n2)N=C1c1nc(C(NC(C(NC(C(N)=O)=C)=O)=C)=O)cs1)c1nc6cs1)=O)=O)=C)=O)=C)=O)N[C
|
| Total Surface Area |
1164,8
|
| Relative PSA |
0,47229
|
| TPSA |
701
|
| cLogS |
-6,935
|
| MW |
1648,87
|
| cLogP |
-2,2283
|
| H-Acceptors |
37
|
| H-Donors |
17
|
| Ro5 violations |
3
|
| Druglikeness |
-1,717
|
| DrugScore |
0,16215020557483
|
| 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 |
0,2423
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Non-inhibitor
|
| P-glycoprotein Inhibitor II |
Non-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 |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
1,1875
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,5845
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,5413
|
| Carcinogenicity (Three-class) |
Non-required
|
