| PUBCHEM ID |
71587503
|
| UNII |
NDS0BR52RS
|
| Preferred Term |
EMAMECTIN B1B BENZOATE
|
| CAS |
138511-98-5
|
| INCHIKEY |
ISGYOHXFFCGHKT-WVYDVIEQSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC(C)[C@H]([C@@H](C)C=C1)O[C@]1(C[C@H](C1)OC([C@@H]([C@@]([C@@H]2O/C3)(/C3=C\C=C\[C@@H]3C)O)C=C(C)[C@H]2O)=O)O[C@@H]1C/C=C(\C)/[C@H]3O[C@@H](C[C@@H]1OC)O[C@@H](C)[C@@H]1O[C@@H](C[C@@H]1OC)O[C@@H](C)[C@H]1NC
|
| Total Surface Area |
651,28
|
| Relative PSA |
0,23139
|
| TPSA |
161,86
|
| cLogS |
-6,104
|
| MW |
872,102
|
| cLogP |
4,6339
|
| H-Acceptors |
14
|
| H-Donors |
3
|
| Ro5 violations |
2
|
| Druglikeness |
6,5674
|
| DrugScore |
0,250965050964744
|
| 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 |
0,5042
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Inhibitor
|
| P-glycoprotein Inhibitor II |
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 |
0,5777
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,5302
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,9769
|
| Carcinogenicity (Three-class) |
Non-required
|
