| Pubchem ID | 135398658 |
|---|---|
| CAS | 59-30-3 |
| IUPAC name | (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid |
| Synonyms | Pteroylglutamic acid|Folate|Vitamin M|Folacin|PteGlu|Folacid|Folvite|Vitamin B9|Vitamin Bc|Pteroyl-L-glutamic acid|Acifolic|Folsan|Folicet|Cytofol|Incafolic|Millafol|Folipac|Folettes|Folsaure|Foliamin|Folsav|Folbal|Pteroyl-L-monoglutamic acid|Mittafol|Facid|Folan|Pteroylmonoglutamic acid|Vitamin B11 |
| Categories | Nutrition enhancer |
| SMILES | C1=CC(=CC=C1C(=O)NC(CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)NC(=N3)N |
| InCheykey | InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1 |
| Natural | YES |
| E No. | - |
| GHS Siginal | - |
| ADI Value | - |
Physicochemical Properties
| Molecular weight | Hydrogen Bond Donor count | Hydrogen Bond Acceptor count | Rotatable bonds | Topological Polor Surface Area |
|---|---|---|---|---|
| 441.404 | 6 | 10 | 9 | 209.0 |
ADME Predicted Parameters
| Human Intestinal Absorption | Aqueous Solubility Level | Plasma Protein Binding Level | Blood Brain Barrier Penetration | CYP2DE Binding Level | Hepatotoxicity Level |
|---|---|---|---|---|---|
| Very Low Absorption | Slightly Soluble | Weaker / Non binder | Undefined | Non - Inhibitor | Non Toxic |
Toxicity Predicted Parameters
| Carcinogenicity | Developmental Toxicity | Mutagenicity (Ames) | Skin Irritancy | Skin Sensitization | Ocular Irritancy | Aerobic Biodegradability |
|---|---|---|---|---|---|---|
| Non-Carcinogen | Non-Toxic | Non-Mutagen | Non-Irritant | Irritant | Irritant | Non-Degradable |