| PUBCHEM ID |
1053
|
| UNII |
Q05R77UO7P
|
| Preferred Term |
PYRIDOXAMINE PHOSPHATE ANHYDROUS
|
| CAS |
529-96-4
|
| INCHIKEY |
ZMJGSOSNSPKHNH-UHFFFAOYSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
Cc(ncc(COP(O)(O)=O)c1CN)c1O
|
| Total Surface Area |
173,14
|
| Relative PSA |
0,5346
|
| TPSA |
135,71
|
| cLogS |
0,843
|
| MW |
248,174
|
| cLogP |
-5,8521
|
| H-Acceptors |
7
|
| H-Donors |
4
|
| Ro5 violations |
0
|
| Druglikeness |
-20,535
|
| DrugScore |
0,487677702091356
|
| 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 |
-0,3695
|
| 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 |
Non-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 |
Low FHMT
|
| Fish Toxicity II |
2,0118
|
| Tetrahymena Pyriformis Toxicity I |
Low TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,0036
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
IV
|
| Rat Acute Toxicity |
1,5509
|
| Carcinogenicity (Three-class) |
Non-required
|
