| PUBCHEM ID |
71587229
|
| UNII |
7P9U029D1O
|
| Preferred Term |
SCOPARIN HEPTAACETATE
|
| CAS |
65725-04-4
|
| INCHIKEY |
WRBBCEWBHQVVTL-HDTFRHKVSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC(OC[C@@H]([C@@H]([C@H]([C@@H]1OC(C)=O)OC(C)=O)OC(C)=O)O[C@@H]1c(c(OC(c(cc1)cc(OC)c1OC(C)=O)=C1)c(c(OC(C)=O)c2)C1=O)c2OC(C)=O)=O
|
| Total Surface Area |
547,07
|
| Relative PSA |
0,37348
|
| TPSA |
228,86
|
| cLogS |
-5,715
|
| MW |
756,664
|
| cLogP |
2,7876
|
| H-Acceptors |
18
|
| H-Donors |
0
|
| Ro5 violations |
2
|
| Druglikeness |
1,382
|
| DrugScore |
0,10675511833944
|
| Mutagenic |
high
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
high
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2+
|
| Caco-2 Permeability II |
0,859
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Inhibitor
|
| P-glycoprotein Inhibitor II |
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 |
High 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 |
-0,379
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,7088
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,8266
|
| Carcinogenicity (Three-class) |
Non-required
|
