| PUBCHEM ID |
76957755
|
| UNII |
0Q5R726FHX
|
| Preferred Term |
DIMETHYLTUBOCURARINE IODIDE
|
| CAS |
36653-49-3
|
| INCHIKEY |
ZRILZUBJODJELN-LBYXUWKHSA-M
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CN(CCc1c2)[C@H](Cc(cc3)ccc3Oc3c([C@H](Cc(cc4)cc(O5)c4OC)N(C)(C)CC4)c4cc(OC)c3OC)c1cc5c2OC
|
| Total Surface Area |
492,77
|
| Relative PSA |
0,13617
|
| TPSA |
61,86
|
| cLogS |
-7,069
|
| MW |
637,794
|
| cLogP |
5,4252
|
| H-Acceptors |
8
|
| H-Donors |
0
|
| Ro5 violations |
2
|
| Druglikeness |
6,1152
|
| DrugScore |
0,224878108636005
|
| 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 |
1,5182
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
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 |
AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
1,094
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,6626
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,7193
|
| Carcinogenicity (Three-class) |
Non-required
|
