| PUBCHEM ID |
76968837
|
| UNII |
QX9T554GAT
|
| Preferred Term |
GERMINE 3-ACETATE
|
| CAS |
23239-27-2
|
| INCHIKEY |
RJGRAIZFACFDSU-HADMUKOZSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C[C@H](CC1)CN(C[C@H]([C@@H](C[C@]([C@@H]23)([C@](C)(CC[C@H]4OC(C)=O)[C@H]5C[C@@H]3O)O[C@@]45O)[C@@]2([C@@H]2O)O)[C@H]3[C@@H]2O)[C@H]1[C@]3(C)O
|
| Total Surface Area |
353,82
|
| Relative PSA |
0,32556
|
| TPSA |
160,15
|
| cLogS |
-3,037
|
| MW |
551,674
|
| cLogP |
0,0122
|
| H-Acceptors |
10
|
| H-Donors |
6
|
| Ro5 violations |
2
|
| Druglikeness |
4,562
|
| DrugScore |
0,627921066091479
|
| 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 |
0,2398
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Inhibitor
|
| P-glycoprotein Inhibitor II |
Non-inhibitor
|
| Renal Organic Cation Transporter |
Non-inhibitor
|
| Subcellular localization |
Lysosome
|
| 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 |
1,5743
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,4292
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
I
|
| Rat Acute Toxicity |
3,6976
|
| Carcinogenicity (Three-class) |
Non-required
|
