| PUBCHEM ID |
117587647
|
| UNII |
59S7UN05SR
|
| Preferred Term |
4,4'-(3,4-DIMETHYL-2,5-FURANDIYL)BIS(2-METHOXYPHENOL) DIACETATE
|
| CAS |
10035-28-6
|
| INCHIKEY |
ZYUGMPHPYOGBQZ-UHFFFAOYSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC(Oc(ccc(-c1c(C)c(C)c(-c(cc2)cc(OC)c2OC(C)=O)o1)c1)c1OC)=O
|
| Total Surface Area |
331,53
|
| Relative PSA |
0,24188
|
| TPSA |
84,2
|
| cLogS |
-6,154
|
| MW |
424,448
|
| cLogP |
4,8159
|
| H-Acceptors |
7
|
| H-Donors |
0
|
| Ro5 violations |
0
|
| Druglikeness |
-1,1327
|
| DrugScore |
0,091830062709786
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
high
|
| Irritant |
high
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2+
|
| Caco-2 Permeability II |
0,9594
|
| P-glycoprotein Substrate |
Non-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 |
Non-substrate
|
| CYP450 1A2 Inhibitor |
Inhibitor
|
| CYP450 2C9 Inhibitor |
Inhibitor
|
| CYP450 2D6 Inhibitor |
Non-inhibitor
|
| CYP450 2C19 Inhibitor |
Inhibitor
|
| CYP450 3A4 Inhibitor |
Non-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 |
-0,0043
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,618
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,4784
|
| Carcinogenicity (Three-class) |
Non-required
|
