| PUBCHEM ID |
91617800
|
| UNII |
X1J761618A
|
| Preferred Term |
VINGLYCINATE SULFATE
|
| CAS |
7281-31-4
|
| INCHIKEY |
DVPVGSLIUJPOCJ-XXRQFBABSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC[C@@](C[C@@H](C1)C[C@@]2(C(OC)=O)c(cc([C@@](CC3)([C@@H]4N3CC=C[C@]4(CC)[C@@H]([C@]3(C(OC)=O)O)OC(CN(C)C)=O)[C@@H]3N3C)c3c3)c3OC)(CN1CCc1c2[nH]c2c1cccc2)O
|
| Total Surface Area |
615,09
|
| Relative PSA |
0,21706
|
| TPSA |
157,34
|
| cLogS |
-4,202
|
| MW |
854,054
|
| cLogP |
2,5922
|
| H-Acceptors |
14
|
| H-Donors |
3
|
| Ro5 violations |
2
|
| Druglikeness |
3,8185
|
| DrugScore |
0,40623673889592
|
| 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 |
1,0872
|
| 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 |
1,0417
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,6566
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,9106
|
| Carcinogenicity (Three-class) |
Non-required
|
