Details of the Drug | DrugMAP

General Information of Drug (ID: DMIBEY6)

Drug Name	S-1,2-propanediol
Synonyms	L-1,2-propanediol; Propylene glycol #; Propylene glycol, (S)-; PubChem5853; S(+)-Propylene glycol; S-1,2-PROPANEDIOL; (+)-1,2-Propanediol; (2S)-propane-1,2-diol; (2S)-propane-1,2diol; (S)-(+)-1,2-Dihydroxypropane; (S)-(+)-1,2-Propanediol; (S)-(+)-Propylene Glycol; (S)-(+)-Propylene glycerol; (S)-(+)-Propylene oxide; (S)-1,2-Propanediol; (S)-1,2-dihydroxypropane; (S)-1,2-propane-diol; DNIAPMSPPWPWGF-VKHMYHEASA-N; KSC489M6N; (S)-Propane-1,2-diol; (S)-Propylene glycol; 4254-15-3; 942194N4TD; MFCD00004539; PGO; UNII-942194N4TD
Structure
Structure	3D MOL			2D MOL
#Ro5 Violations (Lipinski): 0	Molecular Weight (mw)			76.09
	Logarithm of the Partition Coefficient (xlogp)			-0.9
	Rotatable Bond Count (rotbonds)			1
	Hydrogen Bond Donor Count (hbonddonor)			2
	Hydrogen Bond Acceptor Count (hbondacc)			2
Chemical Identifiers	Formula C3H8O2 IUPAC Name (2S)-propane-1,2-diol Canonical SMILES CC(CO)O InChI DNIAPMSPPWPWGF-VKHMYHEASA-N InChIKey 1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3/t3-/m0/s1
Cross-matching ID	PubChem CID 439846 ChEBI ID CHEBI:29002 CAS Number 4254-15-3 DrugBank ID DB04349 INTEDE ID DR2487

Molecular Interaction Atlas of This Drug

Drug-Metabolizing Enzyme (DME)

DME Name	DME ID	UniProt ID	MOA	REF
Diol dehydratase (pddA)_{Main DME}	DE9TLVP	Q59470_KLEOX	Substrate	[1]

------------------------------------------------------------------------------------

Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	1,2-Propanediol dehydration in Roseburia inulinivorans: structural basis for substrates and enantiomers selectivity. J Biol Chem. 2016 Jul 22;291(30):15515-26.