| PUBCHEM ID |
71587127
|
| UNII |
9UDZ20RP30
|
| Preferred Term |
SUCROSE OCTAOLEATE
|
| CAS |
34816-23-4
|
| INCHIKEY |
KPESTHZJFZHHDE-TYBXDPBHSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CCCCCCC/C=C\CCCCCCCCC(OC[C@@H]([C@@H]([C@H]1OC(CCCCCCCC/C=C\CCCCCCC)=O)OC(CCCCCCCC/C=C\CCCCCCC)=O)O[C@]1(COC(CCCCCCCC/C=C\CCCCCCC)=O)O[C@@H]([C@H]([C@@H]1OC(CCCCCCCC/C=C\CCCCCCC)=O)OC(CCCCCCCC/C=C\CCCCCCC)=O)O[C@@H](COC(CCCCCCCC/C=C\CCCCCCC)=O)[C@@H]1OC(C
|
| Total Surface Area |
2241,4
|
| Relative PSA |
0,095619
|
| TPSA |
238,09
|
| cLogS |
-35,334
|
| MW |
2457,9
|
| cLogP |
55,412
|
| H-Acceptors |
19
|
| H-Donors |
0
|
| Ro5 violations |
3
|
| Druglikeness |
-29,104
|
| DrugScore |
6,25000000039288E-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 |
0,6766
|
| 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 |
0,7133
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
1,0225
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,3551
|
| Carcinogenicity (Three-class) |
Non-required
|
