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

General Information of Drug (ID: DR0200)
Drug Name
Benzyl alcohol
Synonyms
Bentalol; Benzal alcohol; Benzenecarbinol; Benzoyl alcohol; Benzyl alcohol (natural); Benzylicum; Alcool benzilico [DCIT]; Alcool benzylique; BENZYL-ALCOHOL; Euxyl K 100; Hydroxytoluene; Itch-X; Methanol, phenyl-; Phenolcarbinol; Phenyl Methanol; Phenyl-Methanol; Phenylcarbinolum; Phenylmethyl alcohol; alpha-Toluenol; alpha-hydroxytoluene; benzenemethanol; benzyl alcohol; benzylalcohol; benzylic alcohol; hydroxymethylbenzene; phenylcarbinol; phenylmethanol; (Hydroxymethyl)benzene; .alpha.-Toluenol; 100-51-6; Caswell No. 081F
Indication Pediculosis [ICD11: 1G00] Approved [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 108.14 Topological Polar Surface Area 20.2
Heavy Atom Count 8 Rotatable Bond Count 1
Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 1
Cross-matching ID
PubChem CID
244
PubChem SID
2164 ; 3836 ; 6297 ; 73758 ; 587792 ; 3132108 ; 5178809 ; 7847145 ; 8143930 ; 8150528 ; 10502142 ; 11528259 ; 14709092 ; 15146429 ; 17390015 ; 24846793 ; 24848025 ; 24854469 ; 24858412 ; 24861264 ; 24865125 ; 24867866 ; 24900875 ; 24900876 ; 30696025 ; 31515922 ; 33681057 ; 36527218 ; 37348387 ; 37385424 ; 48413281 ; 48415620 ; 48417059 ; 48421996 ; 48422939 ; 48424873 ; 50522604 ; 56370468 ; 57304177 ; 57309783 ; 57320069 ; 57646818 ; 57647066 ; 57648059 ; 57648443 ; 57649227 ; 61013394 ; 81054243 ; 85084106 ; 85084107
ChEBI ID
ChEBI:17987
CAS Number
100-51-6
TTD Drug ID
D05OIS
Formula
C7H8O
Canonical SMILES
C1=CC=C(C=C1)CO
InChI
1S/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2
InChIKey
WVDDGKGOMKODPV-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
Midostaurin Metabolite P6 DM001360
243
Oxidation - Oxidationn 1 [2] , [7]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR005729 Benzyl alcohol Benzoic Acid Oxidation - Oxidationn ALDH2 [2], [7]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Aldehyde dehydrogenase 2 (ALDH2) DME0077 Homo sapiens
ALDH2_HUMAN
1.2.1.3
[2]
Cytochrome P450 1A2 (CYP1A2) DME0003 Homo sapiens
CP1A2_HUMAN
1.14.14.1
[3]
Cytochrome P450 2C8 (CYP2C8) DME0018 Homo sapiens
CP2C8_HUMAN
1.14.14.1
[3]
Cytochrome P450 2D6 (CYP2D6) DME0009 Homo sapiens
CP2D6_HUMAN
1.14.14.1
[4]
Cytochrome P450 2E1 (CYP2E1) DME0013 Homo sapiens
CP2E1_HUMAN
1.14.14.1
[5]
Sulfotransferase 1A1 (SULT1A1) DME0008 Homo sapiens
ST1A1_HUMAN
2.8.2.1
[6]
Sulfotransferase 1A2 (SULT1A2) DME0062 Homo sapiens
ST1A2_HUMAN
2.8.2.1
[6]
Sulfotransferase 1B1 (SULT1B1) DME0380 Homo sapiens
ST1B1_HUMAN
2.8.2.1
[6]
⏷ Show the Full List of 8  DME(s)
Experimental Enzyme Kinetic Data of This Drug
DME Name DME Info Kinetic Data Uniprot ID REF
Sulfotransferase 1A1 (SULT1A1) DME0008 Km = 0.0685 microM
ST1A1_HUMAN
[6]
Sulfotransferase 1A2 (SULT1A2) DME0062 Km = 0.0685 microM
ST1A2_HUMAN
[6]
Sulfotransferase 1B1 (SULT1B1) DME0380 Km = 0.0685 microM
ST1B1_HUMAN
[6]
References
1 Fluconazole was approved by FDA. The 2020 official website of the U.S. Food and Drug Administration.
2 Effects of ALDH2, CYP1A1, and CYP2E1 genetic polymorphisms and smoking and drinking habits on toluene metabolism in humans. Toxicol Appl Pharmacol. 1995 Aug;133(2):295-304.
3 Cytochrome P450 isozymes responsible for the metabolism of toluene and styrene in human liver microsomes. Xenobiotica. 1997 Jul;27(7):657-65.
4 Mechanism of cytochrome P4503A4- and 2D6-catalyzed dehydrogenation of ezlopitant as probed with isotope effects using five deuterated analogs. Drug Metab Dispos. 2001 Dec;29(12):1599-607.
5 The metabolic rate constants and specific activity of human and rat hepatic cytochrome P-450 2E1 toward toluene and chloroform. J Toxicol Environ Health A. 2004 Apr 9;67(7):537-53.
6 Sulfation of benzyl alcohol by the human cytosolic sulfotransferases (SULTs): a systematic analysis. J Appl Toxicol. 2016 Sep;36(9):1090-4.
7 Final report on the safety assessment of Benzyl Alcohol, Benzoic Acid, and Sodium Benzoate

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