| PUBCHEM ID |
76958776
|
| UNII |
KY0Y81N4WC
|
| Preferred Term |
ROTTLERIN 5,7-DIMETHYL ETHER
|
| CAS |
|
| INCHIKEY |
UZJHUWJFXYDAOA-OUKQBFOZSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC1(C)Oc2c(C(/C=C/c3ccccc3)=O)c(OC)c(Cc(c(O)c(C)c(O)c3C(C)=O)c3O)c(OC)c2C=C1
|
| Total Surface Area |
414,56
|
| Relative PSA |
0,23008
|
| TPSA |
122,52
|
| cLogS |
-6,986
|
| MW |
544,598
|
| cLogP |
5,1844
|
| H-Acceptors |
8
|
| H-Donors |
3
|
| Ro5 violations |
2
|
| Druglikeness |
-1,2573
|
| DrugScore |
0,102202207056235
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
high
|
| Irritant |
none
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2+
|
| Caco-2 Permeability II |
0,919
|
| 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 |
Inhibitor
|
| CYP450 2C9 Inhibitor |
Inhibitor
|
| CYP450 2D6 Inhibitor |
Non-inhibitor
|
| CYP450 2C19 Inhibitor |
Non-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 |
AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
0,1374
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
1,8684
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,9145
|
| Carcinogenicity (Three-class) |
Non-required
|
