| PUBCHEM ID |
86278304
|
| UNII |
0E2D5DBT7M
|
| Preferred Term |
DIMER DILINOLEYL DIMER DILINOLEATE
|
| CAS |
378789-58-3
|
| INCHIKEY |
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CCCCCC[C@@H]([C@H](CCCCCC)C=C[C@H]1CCCCCCCCOC(CCCCCCC/C=C/[C@@H]2[C@@H](CCCCCCCC(O)=O)C=C[C@H](CCCCCC)[C@H]2CCCCCC)=O)[C@H]1/C=C/CCCCCCCCO
|
| Total Surface Area |
987,74
|
| Relative PSA |
0,063053
|
| TPSA |
83,83
|
| cLogS |
-16,595
|
| MW |
1075,82
|
| cLogP |
25,21
|
| H-Acceptors |
5
|
| H-Donors |
2
|
| Ro5 violations |
2
|
| Druglikeness |
-44,249
|
| DrugScore |
3,75377304771145E-02
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
high
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2+
|
| Caco-2 Permeability II |
0,6655
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Non-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 |
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 |
1,3086
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
1,9148
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
IV
|
| Rat Acute Toxicity |
1,7441
|
| Carcinogenicity (Three-class) |
Non-required
|
