valproic acid   

GtoPdb Ligand ID: 7009

Synonyms: A-44090 | Depakote® | Epilim® | valproate sodium
valproic acid is an approved drug (FDA (1978))
Compound class: Synthetic organic
Comment: Valproic acid is a fatty acid with anticonvulsant properties. It is commonly administered in a salt preparation, valproate sodium.
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2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 2
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 37.3
Molecular weight 144.12
XLogP 2.74
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CCCC(C(=O)O)CCC
Isomeric SMILES CCCC(C(=O)O)CCC
InChI InChI=1S/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)
InChI Key NIJJYAXOARWZEE-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
Approved drug? Yes (FDA (1978))
WHO Essential Medicine WHO Model List of Essential Medicines (21st List, 2019). Access PDF version.
IUPAC Name
2-propylpentanoic acid
International Nonproprietary Names
INN number INN
3300 valproic acid
Synonyms
A-44090 | Depakote® | Epilim® | valproate sodium
Database Links
CAS Registry No. 99-66-1
ChEMBL Ligand CHEMBL109
DrugBank Ligand DB00313
DrugCentral Ligand 2803
GtoPdb PubChem SID 178103588
PubChem CID 3121
RCSB PDB Ligand 2PP
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Wikipedia Valproic_acid