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

General Information of Drug (ID: DR2263)
Drug Name
Benzyl benzoate
Synonyms
Benylate; Benzoesaeurebenzylester; Benzoic acid benzyl ester; Benzoic acid, benzyl ester; Benzoic acid, phenylmethyl ester; Benzyl alcohol benzoic ester; Benzyl benzenecarboxylate; Benzyl phenylformate; Benzylester kyseliny benzoove; Benzylets; Benzylis benzoas; Benzylum benzoicum; Colebenz; Antiscabiosum; Ascabin; Ascabiol; BENZYL BENZOATE; Novoscabin; Peruscabin; Peruscabina; Phenylmethyl benzoate; Scabagen; Scabanca; Scabide; Scabiozon; Scabitox; Scobenol; Spasmodin; Vanzoate; Venzonate; benzylbenzoate; 120-51-4; Caswell No. 082
Indication Scabies [ICD11: 1G04] Approved [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 212.24 Topological Polar Surface Area 26.3
Heavy Atom Count 16 Rotatable Bond Count 4
Hydrogen Bond Donor Count 0 Hydrogen Bond Acceptor Count 2
Cross-matching ID
PubChem CID
2345
ChEBI ID
CHEBI:41237
CAS Number
120-51-4
TTD Drug ID
D0G1VX
Formula
C14H12O2
Canonical SMILES
C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2
InChI
1S/C14H12O2/c15-14(13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h1-10H,11H2
InChIKey
SESFRYSPDFLNCH-UHFFFAOYSA-N
The Predicted Metabolic Roadmap of This Drug
The Full List of Predicted Drug Metabolites (PDM) of This Drug
PDM Name PDM ID PubChem ID Reaction PDM Level Biosystem
Benzyl benzoate M1 PDM007134
244
Hydrolysis - Hydrolysis of carboxylic acid ester 1 Human
Benzyl benzoate M2 PDM007135
20144841
Hydrolysis - Hydrolysis of carboxylic acid ester 1 Human
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Peroxidase (katG) DME1003 Desulfofarcimen acetoxidans
C8W2A6_DESAS
1.11.1.21
[2] , [3]
References
1 Benzyl benzoate was approved by FDA. The 2020 official website of the U.S. Food and Drug Administration.
2 Peroxidase activity in the sulfate-reducing bacterium Desulfotomaculum acetoxidans DSM 771. Pol J Microbiol. 2010;59(4):249-55.
3 The uptake and accumulation of iron by the intestinal bacterium Desulfotomaculum acetoxidans DSM 771. Folia Biol (Krakow). 2005;53(1-2):79-81.

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