| PUBCHEM ID |
76956515
|
| UNII |
R00D63G99B
|
| Preferred Term |
ALCURONIUM IODIDE
|
| CAS |
25389-91-7
|
| INCHIKEY |
YKHPPEALFSRPGH-GKLGUMFISA-L
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C=CCN(CC1)(C/C(/[C@H](C2)/C(/[C@H]34)=C/N([C@@H]5[C@@]6(CC7)[C@H](C8)N7(CC=C)/C7)c9c6cccc9)=C/CO)[C@@H]2[C@@]14c(cccc1)c1N3/C=C5/[C@@H]8/C7=C\CO
|
| Total Surface Area |
487,78
|
| Relative PSA |
0,082824
|
| TPSA |
53,42
|
| cLogS |
-6,234
|
| MW |
666,907
|
| cLogP |
2,4518
|
| H-Acceptors |
6
|
| H-Donors |
2
|
| Ro5 violations |
1
|
| Druglikeness |
1,285
|
| DrugScore |
0,235654878359588
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
low
|
| Irritant |
none
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA-
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
0,7739
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Inhibitor
|
| P-glycoprotein Inhibitor II |
Inhibitor
|
| Renal Organic Cation Transporter |
Inhibitor
|
| Subcellular localization |
Mitochondria
|
| CYP450 2C9 Substrate |
Non-substrate
|
| CYP450 2D6 Substrate |
Non-substrate
|
| CYP450 3A4 Substrate |
Non-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 |
Inhibitor
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
1,0161
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,4079
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,8187
|
| Carcinogenicity (Three-class) |
Non-required
|
