| PUBCHEM ID |
91810531
|
| UNII |
050YDH9X9C
|
| Preferred Term |
ACARVIOSINE-GLUCOSE
|
| CAS |
68128-53-0
|
| INCHIKEY |
UMFZJPRJFORIIJ-BGDITRTQSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C[C@H]([C@H]([C@@H]([C@H]1O)O)N[C@H]([C@@H]([C@H]2O)O)C=C(CO)[C@H]2O)O[C@@H]1O[C@H]([C@@H](CO)O)[C@@H]([C@H](C=O)O)O
|
| Total Surface Area |
327,99
|
| Relative PSA |
0,53508
|
| TPSA |
249,86
|
| cLogS |
0,366
|
| MW |
483,465
|
| cLogP |
-6,0773
|
| H-Acceptors |
14
|
| H-Donors |
11
|
| Ro5 violations |
2
|
| Druglikeness |
0,2709
|
| DrugScore |
0,605699281662296
|
| 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 |
-0,4663
|
| P-glycoprotein Substrate |
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 |
Non-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 |
1,4097
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,062
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Ready biodegradable
|
| Acute Oral Toxicity |
IV
|
| Rat Acute Toxicity |
1,5054
|
| Carcinogenicity (Three-class) |
Non-required
|
