| PUBCHEM ID |
72941763
|
| UNII |
9H7XN615A3
|
| Preferred Term |
26-DEOXYCIMICIFUGOSIDE
|
| CAS |
214146-75-5
|
| INCHIKEY |
PBKJAWKRZRAQQO-YTGDHQJGSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C[C@H](C[C@]1(OC[C@@]2(C)O[C@@H]12)O[C@H]1C2)[C@@H]1[C@@](C)([C@@H](C[C@@]1(C3)[C@@]33CC4)OC(C)=O)[C@]2(C)C1=CC[C@H]3C(C)(C)[C@H]4O[C@@H]([C@@H]([C@H]1O)O)OC[C@H]1O
|
| Total Surface Area |
441,19
|
| Relative PSA |
0,27197
|
| TPSA |
136,44
|
| cLogS |
-5,558
|
| MW |
658,826
|
| cLogP |
2,7863
|
| H-Acceptors |
10
|
| H-Donors |
3
|
| Ro5 violations |
1
|
| Druglikeness |
-4,3151
|
| DrugScore |
0,185499085774662
|
| 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 |
0,219
|
| 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 |
0,848
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,8093
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
3,203
|
| Carcinogenicity (Three-class) |
Non-required
|
