| PUBCHEM ID |
72710786
|
| UNII |
422B4054PL
|
| Preferred Term |
1,6-HEXANEDIOL 1,6-BIS(3,5-DINITROBENZOATE)
|
| CAS |
99871-46-2
|
| INCHIKEY |
FYLKIWKJLNZPNS-UHFFFAOYSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
[O-][N@@H+](c1cc(C(OCCCCCCOC(c2cc([N@@H+]([O-])O)cc([N@H+]([O-])O)c2)=O)=O)cc([N@H+]([O-])O)c1)O
|
| Total Surface Area |
419
|
| Relative PSA |
0,52745
|
| TPSA |
219,56
|
| cLogS |
-6,754
|
| MW |
514,442
|
| cLogP |
2,4038
|
| H-Acceptors |
16
|
| H-Donors |
8
|
| Ro5 violations |
3
|
| Druglikeness |
-13,039
|
| DrugScore |
0,201716161096944
|
| 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 |
0,3034
|
| 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 |
High 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 |
1,1885
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,8544
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,4616
|
| Carcinogenicity (Three-class) |
Non-required
|
