| PUBCHEM ID |
72941582
|
| UNII |
BV1X94PJ0P
|
| Preferred Term |
DULCOSIDE A
|
| CAS |
64432-06-0
|
| INCHIKEY |
CANAPGLEBDTCAF-NTIPNFSCSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C[C@H]([C@H]([C@@H]([C@@H]1O)O)O)O[C@@H]1O[C@@H]([C@@H]1O)[C@@H](O[C@@](C[C@@]2(C3)CC4)(CC[C@@H]2[C@@](C)(CCC2)[C@@H]4[C@@]2(C)C(O[C@H]([C@H]([C@@H]2O)O)O[C@@H](CO)[C@@H]2O)=O)C3=C)O[C@@H](CO)[C@@H]1O
|
| Total Surface Area |
525,28
|
| Relative PSA |
0,38844
|
| TPSA |
274,75
|
| cLogS |
-3,674
|
| MW |
788,877
|
| cLogP |
-1,2905
|
| H-Acceptors |
17
|
| H-Donors |
10
|
| Ro5 violations |
3
|
| Druglikeness |
-8,1753
|
| DrugScore |
0,230399596233732
|
| 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 |
-0,5616
|
| 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 |
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 |
Inhibitor
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
0,8195
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,9648
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
I
|
| Rat Acute Toxicity |
3,8359
|
| Carcinogenicity (Three-class) |
Non-required
|
