Details of the Drug

General Information of Drug (ID: DM1VTFU)

Drug Name

3-Ethyl-3-methyl-dihydro-furan-2-one

Synonyms

alpha-Emgbl; 2-Ethyl-2-methyl-4-butyrolactone; 3-ethyl-3-methyldihydrofuran-2(3h)-one; 31004-76-9; AC1Q6HQE; CHEBI:35057; 2(3H)-Furanone, 3-ethyldihydro-3-methyl-; alpha-Ethyl-alpha-methyl-gamma-butyrolactone; SureCN132980; C13714; AC1L53DL; SCHEMBL132980; CHEMBL285171; 3-ethyl-3-methyloxolan-2-one; CTK4G6275; 3-ethyl-3-methyl-tetrahydrofuran-2-one

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

128.169

Logarithm of the Partition Coefficient (xlogp)

1.5

Rotatable Bond Count (rotbonds)

1

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C7H12O2
IUPAC Name: 3-ethyl-3-methyloxolan-2-one
Canonical SMILES: CCC1(CCOC1=O)C
InChI: InChI=1S/C7H12O2/c1-3-7(2)4-5-9-6(7)8/h3-5H2,1-2H3
InChIKey: DRTXQTMTWPIHLI-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 169232
ChEBI ID: CHEBI:35057
CAS Number: 31004-76-9
TTD ID: D00WON

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
GABA(A) receptor alpha-1 (GABRA1)	TT1MPAY	GBRA1_HUMAN	Inhibitor	[1]
GABA(A) receptor beta-2 (GABRB2)	TTZA1NY	GBRB2_HUMAN	Inhibitor	[1]
GABA(A) receptor gamma-2 (GABRG2)	TT06RH5	GBRG2_HUMAN	Inhibitor	[1]
Gamma-aminobutyric acid receptor (GAR)	TTNJYV2	NOUNIPROTAC	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Alpha-spirocyclopentyl- and alpha-spirocyclopropyl-gamma-butyrolactones: conformationally constrained derivatives of anticonvulsant and convulsant ... J Med Chem. 1994 Jan 21;37(2):275-86.