Molecular Identity
Gabapentin
2-[1-(aminomethyl)cyclohexyl]acetic acid
PubChem CID: 3446
Gabapentin is a gamma-amino acid that is cyclohexane substituted at position 1 by aminomethyl and carboxymethyl groups. Used for treatment of neuropathic pain and restless legs syndrome. It has a role as an anticonvulsant, a xenobiotic, a calcium channel blocker and an environmental contaminant. It is functionally related to a gamma-aminobutyric acid.
2D Structure
Properties
C9H17NO2
Molecular Formula
171.24
Molecular Weight
g/mol
171.1259
Exact Mass
Da
-1.1
XLogP
Drug-like (Lipinski: < 5)
63.3
TPSA
Good oral absorption (< 140 A²)
2
H-Bond Donors
3
H-Bond Acceptors
162
Complexity
SMILES
Canonical SMILES
SMILES: C1CCC(CC1)(CC(=O)O)CNIsomeric SMILES
SMILES: C1CCC(CC1)(CC(=O)O)CNSynonyms(20)
gabapentin60142-96-3Neurontin1-(Aminomethyl)cyclohexaneacetic acidGabapentine2-[1-(aminomethyl)cyclohexyl]acetic acidAcloniumGabapetinGabapentinumgabapentinaGabapentinoGraliseCyclohexaneacetic acid, 1-(aminomethyl)-Goe-3450Fanatrex
Data from PubChem (NCBI)
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Drug Network
Trials and conditions connected to Gabapentin
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