| PUBCHEM ID |
91827183
|
| UNII |
DF3972404L
|
| Preferred Term |
CIMIRACEMOSIDE P
|
| CAS |
473554-80-2
|
| INCHIKEY |
KRKLOCQWMFXIPR-VHTKLTLISA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C[C@H](C[C@]([C@H]1O[C@@]11C)(OC1=O)O[C@H]1C2)[C@@H]1[C@@](C)([C@@H](C1)OC(C)=O)[C@]2(C)[C@H](CC2)[C@]1(C1)[C@@]1(CC1)[C@@H]2C(C)(C)[C@H]1O[C@@H]([C@@H]([C@H]1O)O)OC[C@H]1O
|
| Total Surface Area |
446,73
|
| Relative PSA |
0,29779
|
| TPSA |
153,51
|
| cLogS |
-5,804
|
| MW |
674,825
|
| cLogP |
2,3246
|
| H-Acceptors |
11
|
| H-Donors |
3
|
| Ro5 violations |
2
|
| Druglikeness |
-4,1238
|
| DrugScore |
0,178481786715732
|
| 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 |
0,2003
|
| 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 |
1,263
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,8882
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
I
|
| Rat Acute Toxicity |
3,1142
|
| Carcinogenicity (Three-class) |
Non-required
|
