| PUBCHEM ID |
71587311
|
| UNII |
094EWY68HG
|
| Preferred Term |
PHENOLPHTHALEIN DIGLUCURONOSIDE
|
| CAS |
84755-69-1
|
| INCHIKEY |
KSSXNJXUWUGBFP-MJMXWKEJSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
O[C@@H]([C@@H]([C@@H](C(O)=O)O[C@H]1Oc2ccc([C@@](c3c4cccc3)(c(cc3)ccc3O[C@@H]([C@H]([C@H]([C@@H]3O)O)O)O[C@@H]3C(O)=O)OC4=O)cc2)O)[C@H]1O
|
| Total Surface Area |
441,74
|
| Relative PSA |
0,43899
|
| TPSA |
259,2
|
| cLogS |
-2,796
|
| MW |
670,574
|
| cLogP |
-1,1396
|
| H-Acceptors |
16
|
| H-Donors |
8
|
| Ro5 violations |
3
|
| Druglikeness |
-0,73042
|
| DrugScore |
0,075694933833785
|
| Mutagenic |
high
|
| Tumorigenic |
high
|
| Reproductive Effective |
high
|
| Irritant |
none
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
-0,6538
|
| 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 |
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 |
0,2906
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
1,0909
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,6588
|
| Carcinogenicity (Three-class) |
Non-required
|
