1.0 2016-05-22 05:25:33 UTC 2026-05-14 16:24:49 UTC Pregabalin SmallMolecule Pregabalin is an organic compound with the formula C8H17NO2 and an average molecular weight of 159.23 g/mol. Pregabalin belongs to the amino acids, peptides, and analogues, a subclass of carboxylic acids and derivatives within the organic compounds. It is found in healthcare, pharmaceuticals, and veterinary products as an analgesic and is administered via the oral exposure route. In terms of its biological activity, it acts as a modulator of the voltage-dependent calcium channel subunit alpha-2/delta-1 (CACNA2D1) protein target. C8H17NO2 159.2261 159.125928793 (3S)-3-(aminomethyl)-5-methylhexanoic acid pregabalin 148553-50-8 CC(C)C[C@H](CN)CC(O)=O InChI=1S/C8H17NO2/c1-6(2)3-7(5-9)4-8(10)11/h6-7H,3-5,9H2,1-2H3,(H,10,11)/t7-/m0/s1 AYXYPKUFHZROOJ-ZETCQYMHSA-N Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Gamma amino acids and derivatives Amino acids Amino fatty acids Branched fatty acids Carbonyl compounds Carboxylic acids Hydrocarbon derivatives Medium-chain fatty acids Monoalkylamines Monocarboxylic acids and derivatives Organic oxides Organopnictogen compounds Aliphatic acyclic compound Amine Amino acid Amino fatty acid Branched fatty acid Carbonyl group Carboxylic acid Fatty acid Fatty acyl Gamma amino acid or derivatives Hydrocarbon derivative Medium-chain fatty acid Monocarboxylic acid or derivatives Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Primary aliphatic amine Primary amine Aliphatic acyclic compounds gamma-amino acid Detected and Not Quantified Pregabalin Action Pathway SMP0125115 Pregabalin Drug Metabolism Action Pathway SMP0142692 logp -1.3 logp -1.35 ALOGPS logs -1.15 ALOGPS solubility 1.13e+01 g/l ALOGPS logp -1.3 ChemAxon pka_strongest_acidic 4.8 ChemAxon pka_strongest_basic 10.23 ChemAxon iupac (3S)-3-(aminomethyl)-5-methylhexanoic acid ChemAxon average_mass 159.2261 ChemAxon mono_mass 159.125928793 ChemAxon smiles CC(C)C[C@H](CN)CC(O)=O ChemAxon formula C8H17NO2 ChemAxon inchi InChI=1S/C8H17NO2/c1-6(2)3-7(5-9)4-8(10)11/h6-7H,3-5,9H2,1-2H3,(H,10,11)/t7-/m0/s1 ChemAxon inchikey AYXYPKUFHZROOJ-ZETCQYMHSA-N ChemAxon polar_surface_area 63.32 ChemAxon refractivity 43.68 ChemAxon polarizability 18.08 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 3 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon #<HealthEffect::ActiveRecord_Associations_CollectionProxy:0x00007f7226145010> DB00230 25271887 4589156 BE0000691