| PUBCHEM ID |
90479593
|
| UNII |
2JJ2FF274D
|
| Preferred Term |
4-O-(4'-O-.ALPHA.-D-GLUCOPYRANOSYL)-CAFFEOYL QUINIC ACID
|
| CAS |
1401352-62-2
|
| INCHIKEY |
WFYFOXSDFJBMRW-UHFXDIRSSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
OC[C@H]([C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1Oc(ccc(/C=C/C(O[C@H]([C@@H](C[C@@](C1)(C(O)=O)O)O)[C@@H]1O)=O)c1)c1O
|
| Total Surface Area |
347,1
|
| Relative PSA |
0,50124
|
| TPSA |
243,9
|
| cLogS |
-1,382
|
| MW |
516,45
|
| cLogP |
-2,7578
|
| H-Acceptors |
14
|
| H-Donors |
9
|
| Ro5 violations |
3
|
| Druglikeness |
-5,0604
|
| DrugScore |
0,360142106421799
|
| 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 |
-0,7115
|
| 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 |
0,8096
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,8821
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,7518
|
| Carcinogenicity (Three-class) |
Non-required
|
