| PUBCHEM ID |
90479123
|
| UNII |
263KFW380H
|
| Preferred Term |
STREPTOLYDIGIN SODIUM
|
| CAS |
80081-26-1
|
| INCHIKEY |
JHBYMGNDBRCCLW-DMZVNMAXSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C[C@@H]([C@@H](C([C@H]1C(/C=C/C(/C)=C/[C@@H](C)[C@H]([C@H]2C)O[C@@]3(C)O[C@@H]2C=C[C@]23OC2)=O)=O)N([C@H](CC2)O[C@@H](C)[C@H]2O)C1=O)C(NC)=O
|
| Total Surface Area |
443,39
|
| Relative PSA |
0,2885
|
| TPSA |
144
|
| cLogS |
-3,493
|
| MW |
600,706
|
| cLogP |
1,3795
|
| H-Acceptors |
11
|
| H-Donors |
2
|
| Ro5 violations |
2
|
| Druglikeness |
6,2292
|
| DrugScore |
0,119097857493479
|
| Mutagenic |
high
|
| Tumorigenic |
high
|
| Reproductive Effective |
none
|
| Irritant |
high
|
| Blood-Brain Barrier |
BBB-
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
0,7743
|
| 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 |
AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
1,1068
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,4199
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,8569
|
| Carcinogenicity (Three-class) |
Non-required
|
