| PUBCHEM ID |
91618010
|
| UNII |
4X20XT15HG
|
| Preferred Term |
3-O-ACETYLPERIPLOGENIN
|
| CAS |
13077-88-8
|
| INCHIKEY |
DDNFNZMFXRMHIQ-DXVFEWITSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C[C@@](CC[C@@H]([C@H]1CC2)[C@@](C)(CC[C@@H](C3)OC(C)=O)[C@@]23O)([C@H](CC2)C(CO3)=CC3=O)[C@@]12O
|
| Total Surface Area |
304,93
|
| Relative PSA |
0,23704
|
| TPSA |
93,06
|
| cLogS |
-4,228
|
| MW |
432,555
|
| cLogP |
2,5836
|
| H-Acceptors |
6
|
| H-Donors |
2
|
| Ro5 violations |
0
|
| Druglikeness |
-0,26588
|
| DrugScore |
0,489769023715683
|
| 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 |
0,762
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Non-inhibitor
|
| P-glycoprotein Inhibitor II |
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 |
0,3868
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
1,1492
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
I
|
| Rat Acute Toxicity |
3,8158
|
| Carcinogenicity (Three-class) |
Non-required
|
