| PUBCHEM ID |
76961112
|
| UNII |
NJP530WN6S
|
| Preferred Term |
DISODIUM ASCORBYL CAMPESTANOL PHOSPHATE
|
| CAS |
|
| INCHIKEY |
IEFQVSPXBSNROI-IQODGOMLSA-L
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC(C)[C@@H](C)CC[C@H](C)[C@H](CC1)[C@](C)(CC2)[C@H]1[C@@H](CC1)[C@@H]2[C@](C)(CC2)[C@H]1C[C@@H]2O[P@@](O)(OC([C@H]([C@@H](CO)O)OC1=O)=C1O)=O
|
| Total Surface Area |
462,84
|
| Relative PSA |
0,24298
|
| TPSA |
152,56
|
| cLogS |
-5,81
|
| MW |
640,792
|
| cLogP |
3,5924
|
| H-Acceptors |
9
|
| H-Donors |
4
|
| Ro5 violations |
1
|
| Druglikeness |
-39,433
|
| DrugScore |
0,170387800801206
|
| 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 |
-0,2238
|
| 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 |
0,8838
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,9957
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,8106
|
| Carcinogenicity (Three-class) |
Non-required
|
