| PUBCHEM ID |
86278258
|
| UNII |
BP0AR0WUZQ
|
| Preferred Term |
LICORICESAPONIN E2
|
| CAS |
119417-96-8
|
| INCHIKEY |
ACCYCJOHUMRMMV-NHJGESHHSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C[C@](C[C@H]([C@]1(C)CC[C@@]2(C)[C@](C)(CC3)[C@H]4[C@@](C)(CC5)[C@@H]3C(C)(C)[C@H]5O[C@@H]([C@@H]([C@H]([C@@H]3O)O)O[C@@H]([C@@H]([C@H]([C@@H]5O)O)O)O[C@@H]5C(O)=O)O[C@@H]3C(O)=O)O3)(C[C@H]1C2=CC4=O)C3=O
|
| Total Surface Area |
541,52
|
| Relative PSA |
0,35799
|
| TPSA |
256,04
|
| cLogS |
-5,226
|
| MW |
820,922
|
| cLogP |
0,5601
|
| H-Acceptors |
16
|
| H-Donors |
7
|
| Ro5 violations |
3
|
| Druglikeness |
-4,0662
|
| DrugScore |
0,186236508674095
|
| 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 |
0,1001
|
| 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 |
Non-inhibitor
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
0,5042
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,9994
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,744
|
| Carcinogenicity (Three-class) |
Non-required
|
