| PUBCHEM ID |
73415765
|
| UNII |
CQ2F5O6YIY
|
| Preferred Term |
MADECASSOSIDE
|
| CAS |
34540-22-2
|
| INCHIKEY |
BNMGUJRJUUDLHW-ODCOUYPHSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C[C@H](CC1)[C@H](C)[C@H]2C3=CC[C@H]([C@@](C)(C[C@H]4O)[C@@H]([C@@H](C5)O)[C@](C)(CO)[C@H]4O)[C@]5(C)[C@]3(C)CC[C@]12C(O[C@@H]([C@@H]([C@H]1O)O)O[C@H](CO[C@@H]([C@@H]([C@H]2O)O)O[C@H](CO)[C@H]2O[C@H]([C@H]([C@H]2O)O)O[C@@H](C)[C@H]2O)[C@H]1O)=O
|
| Total Surface Area |
653,48
|
| Relative PSA |
0,37238
|
| TPSA |
335,44
|
| cLogS |
-4,413
|
| MW |
975,127
|
| cLogP |
-1,2134
|
| H-Acceptors |
20
|
| H-Donors |
13
|
| Ro5 violations |
3
|
| Druglikeness |
-12,838
|
| DrugScore |
0,205812964467866
|
| 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 |
-0,3112
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Non-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 |
1,2395
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,9622
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
3,2512
|
| Carcinogenicity (Three-class) |
Non-required
|
