| PUBCHEM ID |
91827153
|
| UNII |
W8WIS748XQ
|
| Preferred Term |
25-O-METHYLCIMIGENOL-3-O-.BETA.-D-XYLOSIDE
|
| CAS |
27994-13-4
|
| INCHIKEY |
LAOCOVISLMUJNC-OBWXLDMWSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C[C@H](C[C@H]1O2)[C@H]([C@@](C)(CC3)[C@@](C)([C@H]4O)[C@H](CC5)[C@]3(C3)[C@@]3(CC3)[C@@H]5C(C)(C)[C@H]3O[C@@H]([C@@H]([C@H]3O)O)OC[C@H]3O)[C@]24O[C@@H]1C(C)(C)OC
|
| Total Surface Area |
425,69
|
| Relative PSA |
0,24055
|
| TPSA |
127,07
|
| cLogS |
-5,566
|
| MW |
634,848
|
| cLogP |
3,1398
|
| H-Acceptors |
9
|
| H-Donors |
4
|
| Ro5 violations |
1
|
| Druglikeness |
-8,7944
|
| DrugScore |
0,111064379648089
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
high
|
| Blood-Brain Barrier |
BBB-
|
| Human Intestinal Absorption |
HIA-
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
0,3141
|
| 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 |
1,4074
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,9147
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
I
|
| Rat Acute Toxicity |
3,2342
|
| Carcinogenicity (Three-class) |
Non-required
|
