| PUBCHEM ID |
71587259
|
| UNII |
4FX91K776U
|
| Preferred Term |
MERALEIN
|
| CAS |
71872-91-8
|
| INCHIKEY |
JQGCIDPFRSTLDC-UHFFFAOYSA-M
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
Oc(c([Hg])c(c(C(c(cccc1)c1S(O)(=O)=O)=C1C=C2I)c3)OC1=CC2=O)c3I
|
| Total Surface Area |
293,2
|
| Relative PSA |
0,26542
|
| TPSA |
109,28
|
| cLogS |
-3,806
|
| MW |
819,73
|
| cLogP |
2,1987
|
| H-Acceptors |
6
|
| H-Donors |
2
|
| Ro5 violations |
1
|
| Druglikeness |
0,4095
|
| DrugScore |
8,08316546351288E-02
|
| Mutagenic |
high
|
| Tumorigenic |
low
|
| Reproductive Effective |
high
|
| Irritant |
low
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
0,2279
|
| P-glycoprotein Substrate |
Non-substrate
|
| P-glycoprotein Inhibitor I |
Non-inhibitor
|
| P-glycoprotein Inhibitor II |
Non-inhibitor
|
| Renal Organic Cation Transporter |
Non-inhibitor
|
| Subcellular localization |
Lysosome
|
| CYP450 2C9 Substrate |
Non-substrate
|
| CYP450 2D6 Substrate |
Non-substrate
|
| CYP450 3A4 Substrate |
Non-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 |
Carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
1,146
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,675
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,5893
|
| Carcinogenicity (Three-class) |
Non-required
|
