Details of the Drug Metabolized by Drug-Metabolizing Enzyme (DME)

General Information of Drug (ID: DR1457)
Drug Name
Salbutamol
Synonyms
Sabutal; Salamol; Salbron; Salbuhexal; Salbulin; Salbusian; Salbutalan; Salbutamol; Salbutamolum; Salbutol; Salbuvent; Sallbupp; Saventol; Servitamol; Spreor; Sultanol; Sultanol N; Suprasma; Aerolin; Almotex; Anebron; Asmasal; Asmaven; Broncovaleas; Bugonol; Butotal; Buventol; Cobutolin; Novosalmol; Parasma; Proventil; Proventil HFA; Proventil Inhaler; Respolin; Theosal; Tobybron; Vencronyl; Ventilan; Ventiloboi; Ventodisks; Ventolin; Ventolin Inhaler; Ventolin Rotacaps; Ventoline; Volmax; Zaperin; albuterol; dl-Albuterol; dl-Salbutamol; 18559-94-9; Asmol
Indication Chronic obstructive pulmonary disease [ICD11: CA22] Approved [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 239.31 Topological Polar Surface Area 72.7
Heavy Atom Count 17 Rotatable Bond Count 5
Hydrogen Bond Donor Count 4 Hydrogen Bond Acceptor Count 4
Cross-matching ID
PubChem CID
2083
PubChem SID
597388 ; 7344408 ; 7849208 ; 7978655 ; 8149629 ; 8151417 ; 10321625 ; 11120326 ; 11120814 ; 11121302 ; 11336118 ; 11361357 ; 11363094 ; 11365656 ; 11368218 ; 11374433 ; 11376380 ; 11462329 ; 11466226 ; 11467346 ; 11485275 ; 11485812 ; 11489166 ; 11492702 ; 11494014 ; 11534310 ; 14749528 ; 17405646 ; 24278712 ; 24398148 ; 24715045 ; 24870392 ; 26512265 ; 26612020 ; 26679714 ; 26747122 ; 26747123 ; 26751812 ; 29221263 ; 46505312 ; 47216846 ; 47291208 ; 47440349 ; 47515382 ; 47515383 ; 47662364 ; 47736569 ; 47810828 ; 47810829 ; 47959843
ChEBI ID
ChEBI:2549
CAS Number
18559-94-9
TTD Drug ID
D0K5CB
Formula
C13H21NO3
Canonical SMILES
CC(C)(C)NCC(C1=CC(=C(C=C1)O)CO)O
InChI
1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3
InChIKey
NDAUXUAQIAJITI-UHFFFAOYSA-N
The Metabolic Roadmap of This Drug
The Full List of Drug Metabolites (DM) of This Drug
DM Name DM ID PubChem ID Reaction DM Level REF
Rac albuterol-4-sulfate DM001276
46780103
Unclear 1 [4]
Salbutamol Glucuronic acid conjugates DM001278 N. A. Conjugation - Conjugation 1 [3]
Salbutamol Oxidative metabolites DM001277 N. A. Oxidation - Oxidative Deamination 1 [3]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR002218 Salbutamol Rac albuterol-4-sulfate Unclear SULT1A3 [4]
MR002219 Salbutamol Salbutamol Oxidative metabolites Oxidation - Oxidative Deamination CYP3A4 [3]
MR002220 Salbutamol Salbutamol Glucuronic acid conjugates Conjugation - Conjugation UGT [3]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Carboxylesterase 1 (CES1) DME0054 Homo sapiens
EST1_HUMAN
3.1.1.1
[2]
Cytochrome P450 3A4 (CYP3A4) DME0001 Homo sapiens
CP3A4_HUMAN
1.14.14.55
[3]
Sulfotransferase 1A3 (SULT1A3) DME0063 Homo sapiens
ST1A3_HUMAN
2.8.2.1
[4]
References
1 Salbutamol was approved by FDA. The 2020 official website of the U.S. Food and Drug Administration.
2 Effect of carboxylesterase 1 c.428G>A single nucleotide variation on the pharmacokinetics of quinapril and enalapril. Br J Clin Pharmacol. 2015 Nov;80(5):1131-8.
3 Summary of information on human CYP enzymes: human P450 metabolism data. Drug Metab Rev. 2002 Feb-May;34(1-2):83-448.
4 SULT 1A3 single-nucleotide polymorphism and the single dose pharmacokinetics of inhaled salbutamol enantiomers: are some athletes at risk of higher urine levels? Drug Test Anal. 2015 Feb;7(2):109-13.

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