valproic acid   Click here for help

GtoPdb Ligand ID: 7009

Synonyms: A-44090 | Depakote® | Epilim® | valproate sodium
Approved drug PDB Ligand
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
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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
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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 Click here for help
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 Click here for help
2-propylpentanoic acid
International Nonproprietary Names Click here for help
INN number INN
3300 valproic acid
Synonyms Click here for help
A-44090 | Depakote® | Epilim® | valproate sodium
Database Links Click here for help
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