| PUBCHEM ID |
71311796
|
| UNII |
Y3J2D986J5
|
| Preferred Term |
1,2-DIERUCOYL-SN-GLYCERO-3-PHOSPHOETHANOLAMINE
|
| CAS |
904304-57-0
|
| INCHIKEY |
VBZSMBBOZFITID-FRWASNMLSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CCCCCCCC/C=C/CCCCCCCCCCCC(OC[C@H](CO[P@](O)(OCCN)=O)OC(CCCCCCCCCCC/C=C/CCCCCCCC)=O)=O
|
| Total Surface Area |
768,06
|
| Relative PSA |
0,14513
|
| TPSA |
144,19
|
| cLogS |
-9,849
|
| MW |
856,258
|
| cLogP |
12,748
|
| H-Acceptors |
9
|
| H-Donors |
2
|
| Ro5 violations |
2
|
| Druglikeness |
-61,995
|
| DrugScore |
6,38776597506827E-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 |
-0,4322
|
| 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 |
1,715
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,2922
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,2352
|
| Carcinogenicity (Three-class) |
Non-required
|
