| PUBCHEM ID |
86278340
|
| UNII |
08070752F8
|
| Preferred Term |
2,3-DIHYDRO-5-HYDROXY-2-METHOXY-6-METHYL-3-BENZOFURANMETHANOL-3-BENZOATE, (2S,3R)-
|
| CAS |
1201942-95-1
|
| INCHIKEY |
ILBKUSHXIHLHPE-KSSFIOAISA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
Cc1cc(O[C@@H]([C@H]2COC(c3ccccc3)=O)OC)c2cc1O
|
| Total Surface Area |
236,9
|
| Relative PSA |
0,23698
|
| TPSA |
64,99
|
| cLogS |
-3,414
|
| MW |
314,336
|
| cLogP |
3,6417
|
| H-Acceptors |
5
|
| H-Donors |
1
|
| Ro5 violations |
0
|
| Druglikeness |
-3,3635
|
| DrugScore |
0,242295861689916
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
high
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2+
|
| Caco-2 Permeability II |
1,0464
|
| P-glycoprotein Substrate |
Non-substrate
|
| P-glycoprotein Inhibitor I |
Non-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 |
-0,421
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,7857
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,9526
|
| Carcinogenicity (Three-class) |
Non-required
|
