| PUBCHEM ID |
71586778
|
| UNII |
5773V56181
|
| Preferred Term |
TETRAACETYLGRANATICIN
|
| CAS |
1401-59-8
|
| INCHIKEY |
GDVBLRJUTKZHGS-SYWFMFOKSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC(C1(C(C2)OC(C)=O)OC(C)=O)OC2c(c(OC(C)=O)c2C(C3=C4C(C)OC(C5)C3OC5=O)=O)c1c(OC(C)=O)c2C4=O
|
| Total Surface Area |
409,42
|
| Relative PSA |
0,39392
|
| TPSA |
184,1
|
| cLogS |
-5,193
|
| MW |
612,538
|
| cLogP |
1,0715
|
| H-Acceptors |
14
|
| H-Donors |
0
|
| Ro5 violations |
2
|
| Druglikeness |
0,23547
|
| DrugScore |
0,202672793503742
|
| 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 |
0,7306
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
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 |
Inhibitor
|
| CYP Inhibitory Promiscuity |
High 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 |
-1,0962
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,9715
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
3,1883
|
| Carcinogenicity (Three-class) |
Danger
|
