| PUBCHEM ID |
90478759
|
| UNII |
DPG1D4BJHB
|
| Preferred Term |
THESININE-4'-O-.BETA.-D-GLUCOSIDE
|
| CAS |
460730-79-4
|
| INCHIKEY |
VRWXOVDCMDXQDO-VDEBYVOPSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
OC[C@@H]([C@@H]([C@H]([C@@H]1O)O)O)O[C@@H]1Oc1ccc(/C=C/C(OC[C@@H]2[C@H](CCC3)N3CC2)=O)cc1
|
| Total Surface Area |
326,53
|
| Relative PSA |
0,30316
|
| TPSA |
128,92
|
| cLogS |
-2,45
|
| MW |
449,498
|
| cLogP |
0,4503
|
| H-Acceptors |
9
|
| H-Donors |
4
|
| Ro5 violations |
0
|
| Druglikeness |
-2,7531
|
| DrugScore |
0,418423246724537
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
none
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
-0,2353
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Non-inhibitor
|
| P-glycoprotein Inhibitor II |
Non-inhibitor
|
| Renal Organic Cation Transporter |
Inhibitor
|
| Subcellular localization |
Mitochondria
|
| CYP450 2C9 Substrate |
Non-substrate
|
| CYP450 2D6 Substrate |
Non-substrate
|
| CYP450 3A4 Substrate |
Substrate
|
| CYP450 1A2 Inhibitor |
Non-inhibitor
|
| CYP450 2C9 Inhibitor |
Non-inhibitor
|
| CYP450 2D6 Inhibitor |
Non-inhibitor
|
| CYP450 2C19 Inhibitor |
Non-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 |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
1,2402
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,3543
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,7057
|
| Carcinogenicity (Three-class) |
Non-required
|
