| PUBCHEM ID |
91827074
|
| UNII |
VXS2A3TS4O
|
| Preferred Term |
VERSICONAL ACETATE
|
| CAS |
52021-61-1
|
| INCHIKEY |
YTGNIIJMSNZCOG-SECBINFHSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC(OCC[C@@H](C=O)c(c(O)c(c(C(c1cc(O)cc(O)c11)=O)c2)C1=O)c2O)=O
|
| Total Surface Area |
279,99
|
| Relative PSA |
0,40916
|
| TPSA |
158,43
|
| cLogS |
-4,298
|
| MW |
400,338
|
| cLogP |
1,7109
|
| H-Acceptors |
9
|
| H-Donors |
4
|
| Ro5 violations |
0
|
| Druglikeness |
-4,0548
|
| DrugScore |
0,132577330882165
|
| Mutagenic |
high
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
high
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2+
|
| Caco-2 Permeability II |
0,3645
|
| 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 |
Inhibitor
|
| CYP450 2C9 Inhibitor |
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 |
AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
0,0823
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
1,1293
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,4863
|
| Carcinogenicity (Three-class) |
Non-required
|
