| PUBCHEM ID |
91827090
|
| UNII |
93313JCR38
|
| Preferred Term |
3'-O-ACETYLCIMICIFUGOSIDE H1
|
| CAS |
903872-35-5
|
| INCHIKEY |
YMZWYWIOGAAVCQ-AKETXWAMSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C[C@@H](CC([C@H]1OC1(C)C)=O)[C@@H]([C@](C)(C[C@H]([C@]1(C2)[C@@]22CC3)O)[C@](C)(C4)C1=CC[C@@H]2C(C)(C)[C@@H]3O[C@H]([C@H]([C@@H]1OC(C)=O)O)OC[C@@H]1O)C4=O
|
| Total Surface Area |
459,28
|
| Relative PSA |
0,27449
|
| TPSA |
152,12
|
| cLogS |
-5,522
|
| MW |
658,826
|
| cLogP |
3,1522
|
| H-Acceptors |
10
|
| H-Donors |
3
|
| Ro5 violations |
1
|
| Druglikeness |
-2,458
|
| DrugScore |
0,194804033070328
|
| 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 |
0,4681
|
| 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 |
Non-inhibitor
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
0,7114
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
1,0243
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
3,4513
|
| Carcinogenicity (Three-class) |
Non-required
|
