| PUBCHEM ID |
76969863
|
| UNII |
341IUG8OJF
|
| Preferred Term |
DIHYDROXYETHYL LINOLEAMINE OXIDE
|
| CAS |
|
| INCHIKEY |
JEJVJWHBSTYUSF-HZJYTTRNSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CCCCC/C=C\C/C=C\CCCCCCCC[N+](CCO)(CCO)[OH-]
|
| Total Surface Area |
337,55
|
| Relative PSA |
0,093675
|
| TPSA |
57,53
|
| cLogS |
-1,388
|
| MW |
370,595
|
| cLogP |
5,1103
|
| H-Acceptors |
4
|
| H-Donors |
3
|
| Ro5 violations |
1
|
| Druglikeness |
-23,023
|
| DrugScore |
0,331547483007493
|
| 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 |
0,3657
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Non-inhibitor
|
| P-glycoprotein Inhibitor II |
Non-inhibitor
|
| Renal Organic Cation Transporter |
Non-inhibitor
|
| Subcellular localization |
Lysosome
|
| 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 |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
2,0417
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
-0,113
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,2915
|
| Carcinogenicity (Three-class) |
Non-required
|
