| PUBCHEM ID |
90478465
|
| UNII |
06X561055P
|
| Preferred Term |
SENEGENIN 2-ACETATE
|
| CAS |
107984-22-5
|
| INCHIKEY |
FBSVDAKIWRYIJS-WYSCZKHTSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC(C)(CC[C@@]1(CC2)C(O)=O)C[C@H]1C([C@@H](CCl)C1)=C2[C@](C)(CC2)[C@H]1[C@@](C)(C[C@@H]([C@@H]1O)OC(C)=O)[C@@H]2[C@]1(C)C(O)=O
|
| Total Surface Area |
404,85
|
| Relative PSA |
0,2184
|
| TPSA |
121,13
|
| cLogS |
-5,962
|
| MW |
579,171
|
| cLogP |
4,7585
|
| H-Acceptors |
7
|
| H-Donors |
3
|
| Ro5 violations |
1
|
| Druglikeness |
-1,2922
|
| DrugScore |
5,57197965600533E-02
|
| Mutagenic |
low
|
| Tumorigenic |
high
|
| Reproductive Effective |
high
|
| Irritant |
none
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
0,7223
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Non-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 |
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 |
0,3128
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
1,4204
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,3611
|
| Carcinogenicity (Three-class) |
Non-required
|
