| PUBCHEM ID |
71452334
|
| UNII |
0WR0ZSG99C
|
| Preferred Term |
PAEONIFLORIN B
|
| CAS |
1415091-25-6
|
| INCHIKEY |
QREQQDSOBGSTFM-XXBRTPTLSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C[C@@](C1)([C@]2([C@]3(COC(c4ccccc4)=O)[C@@H]4C2)O[C@H]([C@H]([C@@H]2O)O)O[C@@H](COC(c5ccccc5)=O)[C@@H]2O[C@H]([C@H]([C@@H]2O)O)O[C@@H](CO)[C@@H]2O)O[C@H]3O[C@]14O
|
| Total Surface Area |
484,67
|
| Relative PSA |
0,40807
|
| TPSA |
249,59
|
| cLogS |
-3,489
|
| MW |
746,712
|
| cLogP |
-0,9049
|
| H-Acceptors |
17
|
| H-Donors |
7
|
| Ro5 violations |
3
|
| Druglikeness |
-5,1857
|
| DrugScore |
0,115008077095772
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
low
|
| Irritant |
high
|
| Blood-Brain Barrier |
BBB-
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
-0,8054
|
| 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 |
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 |
1,3291
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,8695
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
3,5298
|
| Carcinogenicity (Three-class) |
Non-required
|
