| PUBCHEM ID |
91810644
|
| UNII |
4401DBY0OJ
|
| Preferred Term |
AMMONIUM 1-PALMITOYL-2-OLEOYL-SN-GLYCERO-3-(PHOSPHO-R-(1-GLYCEROL))
|
| CAS |
267228-70-6
|
| INCHIKEY |
WFYVYFVKHCDATR-METQWREVSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CCCCCCCCCCCCCCCC(OC[C@H](CO[P@](O)(OC[C@@H](CO)O)=O)OC(CCCCCCC/C=C\CCCCCCCC)=O)=O
|
| Total Surface Area |
648,16
|
| Relative PSA |
0,18884
|
| TPSA |
158,63
|
| cLogS |
-7,172
|
| MW |
749,015
|
| cLogP |
10,014
|
| H-Acceptors |
10
|
| H-Donors |
3
|
| Ro5 violations |
2
|
| Druglikeness |
-60,644
|
| DrugScore |
7,26741730915998E-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 |
-0,6196
|
| 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 |
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 |
1,625
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,7633
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,0274
|
| Carcinogenicity (Three-class) |
Non-required
|
