| PUBCHEM ID |
101699606
|
| UNII |
DBH0H651XV
|
| Preferred Term |
O-METHYLAVERSIN
|
| CAS |
16049-51-7
|
| INCHIKEY |
YBFHKHFXLDEWSA-CHNSCGDPSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
COc(cc1C(c2cc(O[C@@H]3OCC[C@H]33)c3c(OC)c22)=O)cc(OC)c1C2=O
|
| Total Surface Area |
267,32
|
| Relative PSA |
0,2846
|
| TPSA |
80,29
|
| cLogS |
-5,577
|
| MW |
382,367
|
| cLogP |
3,4393
|
| H-Acceptors |
7
|
| H-Donors |
0
|
| Ro5 violations |
0
|
| Druglikeness |
-0,45989
|
| DrugScore |
8,38845449185298E-02
|
| Mutagenic |
high
|
| Tumorigenic |
none
|
| Reproductive Effective |
high
|
| Irritant |
high
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2+
|
| Caco-2 Permeability II |
1,2783
|
| P-glycoprotein Substrate |
Non-substrate
|
| P-glycoprotein Inhibitor I |
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 |
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 |
-0,4738
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
1,1049
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,8415
|
| Carcinogenicity (Three-class) |
Non-required
|
