| PUBCHEM ID |
70179250
|
| UNII |
A59FMD985O
|
| Preferred Term |
7.BETA.-HYDROXYCHOLESTERYL 3-OLEATE
|
| CAS |
141099-60-7
|
| INCHIKEY |
MEOFSGIGKMJGOJ-FTKDFQSGSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CCCCCCCC/C=C\CCCCCCCC(O[C@H](CC[C@@]1(C)[C@H](CC2)[C@H]3[C@@H](CC4)[C@]2(C)[C@@H]4[C@@H](C)CCCC(C)C)CC1=C[C@H]3O)=O
|
| Total Surface Area |
569,43
|
| Relative PSA |
0,063467
|
| TPSA |
46,53
|
| cLogS |
-10,342
|
| MW |
667,111
|
| cLogP |
13,833
|
| H-Acceptors |
3
|
| H-Donors |
1
|
| Ro5 violations |
2
|
| Druglikeness |
-28,128
|
| DrugScore |
7,02585468069649E-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 |
1,1905
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
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 |
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 |
-0,1599
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
1,7727
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,2497
|
| Carcinogenicity (Three-class) |
Non-required
|
