| PUBCHEM ID |
101834999
|
| UNII |
SNP1XL23E6
|
| Preferred Term |
CARBOXYATRACTYLOSIDE
|
| CAS |
33286-30-5
|
| INCHIKEY |
FPJGZZYAZUKPAD-WWJHHVHBSA-L
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC(C)CC(O[C@H]([C@H]1OS(O)(=O)=O)[C@H](O[C@@H](C[C@]2(C)[C@@H]3CC[C@](C4)([C@H]5O)[C@H]2CC[C@H]4C5=C)CC3(C(O)=O)C(O)=O)O[C@H](CO)[C@H]1OS(O)(=O)=O)=O
|
| Total Surface Area |
496,61
|
| Relative PSA |
0,45283
|
| TPSA |
303,78
|
| cLogS |
-1,712
|
| MW |
770,82
|
| cLogP |
-2,318
|
| H-Acceptors |
18
|
| H-Donors |
6
|
| Ro5 violations |
3
|
| Druglikeness |
-7,2623
|
| DrugScore |
0,152856672023721
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
high
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
0,1252
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
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 |
Inhibitor
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
1,0777
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,7836
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,6911
|
| Carcinogenicity (Three-class) |
Non-required
|
