| PUBCHEM ID |
71587884
|
| UNII |
3Y9NJ5Z7E5
|
| Preferred Term |
GLYCERYL TRIBEHENATE/ISOSTEARATE/EICOSANDIOATE
|
| CAS |
945031-36-7
|
| INCHIKEY |
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CCCCCCCCCCCCCCCCCCCCCC(OC[C@@H](CC(CCCCCCCCCCCCCCCCCCC(C[C@@H](COC(CCCCCCCCCCCCCCC(C)C)=O)OC(CCCCCCCCCCCCCCCCCCCCC)=O)=O)=O)OC(CCCCCCCCCCCCCCCCCCCCC)=O)=O
|
| Total Surface Area |
1579,8
|
| Relative PSA |
0,074847
|
| TPSA |
139,34
|
| cLogS |
-27,006
|
| MW |
1692,87
|
| cLogP |
42,116
|
| H-Acceptors |
10
|
| H-Donors |
0
|
| Ro5 violations |
2
|
| Druglikeness |
-26,892
|
| DrugScore |
6,25000379662107E-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 |
0,6699
|
| P-glycoprotein Substrate |
Non-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 |
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 |
Carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
0,9719
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,733
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Ready biodegradable
|
| Acute Oral Toxicity |
IV
|
| Rat Acute Toxicity |
1,2745
|
| Carcinogenicity (Three-class) |
Non-required
|
