| PUBCHEM ID |
71586899
|
| UNII |
16VOL64F22
|
| Preferred Term |
NITRODULCITOL HEXANITRATE
|
| CAS |
6591-58-8
|
| INCHIKEY |
DGMJZELBSFOPHH-GUCUJZIJSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
[O-][N@@H+](O)OC[C@H]([C@@H]([C@@H]([C@H](CO[N@@H+]([O-])O)O[N@@H+]([O-])O)O[N@H+]([O-])O)O[N@H+]([O-])O)O[N@@H+]([O-])O
|
| Total Surface Area |
372,9
|
| Relative PSA |
0,86452
|
| TPSA |
305,82
|
| cLogS |
-1,308
|
| MW |
464,249
|
| cLogP |
-3,0042
|
| H-Acceptors |
24
|
| H-Donors |
12
|
| Ro5 violations |
2
|
| Druglikeness |
-2,509
|
| DrugScore |
0,426288630710255
|
| 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 |
0,3583
|
| P-glycoprotein Substrate |
Non-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 |
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 |
Non-inhibitor
|
| AMES Toxicity |
AMES toxic
|
| Carcinogens |
Carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
1,0379
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,0843
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Ready biodegradable
|
| Acute Oral Toxicity |
II
|
| Rat Acute Toxicity |
2,9173
|
| Carcinogenicity (Three-class) |
Warning
|
