| PUBCHEM ID |
71587823
|
| UNII |
35R27446G2
|
| Preferred Term |
ROTTLERIN PENTAMETHYL ETHER
|
| CAS |
857756-78-6
|
| INCHIKEY |
UVPXHOVAGSJMBR-FOCLMDBBSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC1(C)Oc2c(C(/C=C/c3ccccc3)=O)c(OC)c(Cc(c(OC)c(C)c(OC)c3C(C)=O)c3OC)c(OC)c2C=C1
|
| Total Surface Area |
462,29
|
| Relative PSA |
0,1862
|
| TPSA |
89,52
|
| cLogS |
-7,928
|
| MW |
586,679
|
| cLogP |
6,0115
|
| H-Acceptors |
8
|
| H-Donors |
0
|
| Ro5 violations |
2
|
| Druglikeness |
-1,311
|
| DrugScore |
7,63113153077229E-02
|
| 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 |
1,3894
|
| 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 |
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 |
-0,8123
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
1,8122
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,7747
|
| Carcinogenicity (Three-class) |
Non-required
|
