| PUBCHEM ID |
91864477
|
| UNII |
YOI7EU4P4G
|
| Preferred Term |
DIOLEOYLISOPROPYL DIMONIUM METHOSULFATE
|
| CAS |
112065-30-2
|
| INCHIKEY |
CECUQQKWMXGFQV-FMDBRRIVSA-M
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CCCCCCCC/C=C\CCCCCCCC(O[C@H](C)CN(C)(C)C[C@H](C)OC(CCCCCCC/C=C\CCCCCCCC)=O)=O
|
| Total Surface Area |
650,41
|
| Relative PSA |
0,076306
|
| TPSA |
55,84
|
| cLogS |
-8,888
|
| MW |
691,154
|
| cLogP |
13,56
|
| H-Acceptors |
5
|
| H-Donors |
0
|
| Ro5 violations |
2
|
| Druglikeness |
-26,389
|
| DrugScore |
6,96101043316299E-02
|
| 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 |
0,6959
|
| P-glycoprotein Substrate |
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 |
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 |
Carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
1,2892
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,547
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,293
|
| Carcinogenicity (Three-class) |
Non-required
|
