| PUBCHEM ID |
71587230
|
| UNII |
W2DPV427KS
|
| Preferred Term |
EMODIN-8-O-.BETA.-GENTIOBIOSIDE
|
| CAS |
66466-22-6
|
| INCHIKEY |
CAWCIUJVWYETGQ-ONMHTNRHSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
Cc(cc1C(c2cc(O)cc(O[C@H]([C@H]([C@@H]3O)O)O[C@@H](CO[C@H]([C@H]([C@@H]4O)O)O[C@@H](CO)[C@@H]4O)[C@@H]3O)c22)=O)cc(O)c1C2=O
|
| Total Surface Area |
389,95
|
| Relative PSA |
0,4718
|
| TPSA |
253,13
|
| cLogS |
-3,772
|
| MW |
594,52
|
| cLogP |
-1,4862
|
| H-Acceptors |
15
|
| H-Donors |
9
|
| Ro5 violations |
3
|
| Druglikeness |
-4,1698
|
| DrugScore |
0,167771415174811
|
| 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 |
-0,8323
|
| 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 |
AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
1,0683
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,2649
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,1349
|
| Carcinogenicity (Three-class) |
Non-required
|
