| PUBCHEM ID |
91617883
|
| UNII |
7116226ZQE
|
| Preferred Term |
N-(E)-FERULOYL-L-GLUTAMIC ACID-L-ALANINE
|
| CAS |
1357599-87-1
|
| INCHIKEY |
UONGUFZHSWFFFW-FBSILNAGSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C[C@@H](C(O)=O)NC(CC[C@@H](C(O)=O)NC(/C=C/c(cc1)cc(OC)c1O)=O)=O
|
| Total Surface Area |
299,77
|
| Relative PSA |
0,41492
|
| TPSA |
162,26
|
| cLogS |
-2,026
|
| MW |
394,379
|
| cLogP |
-0,4233
|
| H-Acceptors |
10
|
| H-Donors |
5
|
| Ro5 violations |
0
|
| Druglikeness |
-10,806
|
| DrugScore |
0,433312904532095
|
| 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 |
-0,136
|
| 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 |
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 |
1,356
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,2576
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,3695
|
| Carcinogenicity (Three-class) |
Non-required
|
