| PUBCHEM ID |
72710741
|
| UNII |
C7JV5L5901
|
| Preferred Term |
3',4'-DI-O-(.BETA.-HYDROXYETHYL)RUTOSIDE
|
| CAS |
862127-01-3
|
| INCHIKEY |
DIWKHRUNUCGNGI-MVXJRKCZSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C[C@H]([C@H]([C@@H]([C@@H]1O)O)O)O[C@@H]1OC[C@@H]([C@@H]([C@H]([C@@H]1O)O)O)O[C@@H]1OC1=C(c(cc2)cc(OCCO)c2OCCO)Oc(cc(cc2O)O)c2C1=O
|
| Total Surface Area |
472,75
|
| Relative PSA |
0,45276
|
| TPSA |
283,98
|
| cLogS |
-2,612
|
| MW |
698,625
|
| cLogP |
-1,7467
|
| H-Acceptors |
18
|
| H-Donors |
10
|
| Ro5 violations |
3
|
| Druglikeness |
1,885
|
| DrugScore |
0,484902939592028
|
| 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 |
-0,6918
|
| 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 |
Inhibitor
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
1,4365
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,3926
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,0422
|
| Carcinogenicity (Three-class) |
Non-required
|
