| PUBCHEM ID |
86278130
|
| UNII |
8I93931LPP
|
| Preferred Term |
OUABEGENIN MONOHYDRATE
|
| CAS |
6253-61-8
|
| INCHIKEY |
OOGGOPSOQVTNKB-SDOGASDTSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C[C@@](C[C@H]([C@@H]([C@H]1CC2)[C@@](CO)([C@@H](C[C@@H](C3)O)O)[C@@]23O)O)([C@H](CC2)C(CO3)=CC3=O)[C@@]12O
|
| Total Surface Area |
289,3
|
| Relative PSA |
0,35133
|
| TPSA |
147,68
|
| cLogS |
-2,513
|
| MW |
438,515
|
| cLogP |
-0,5319
|
| H-Acceptors |
8
|
| H-Donors |
6
|
| Ro5 violations |
1
|
| Druglikeness |
-0,74453
|
| DrugScore |
0,531774871004303
|
| 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 |
0,2027
|
| 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 |
1,0521
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,8802
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
3,2397
|
| Carcinogenicity (Three-class) |
Non-required
|
