Details of the Drug

General Information of Drug (ID: DMDPYI5)

Drug Name

BENZYL BENZOATE

Synonyms

BENZYL BENZOATE; 120-51-4; Benylate; Ascabiol; Novoscabin; Benzoic acid, phenylmethyl ester; Benzoic acid benzyl ester; Scobenol; Scabitox; Ascabin; Benzyl phenylformate; Phenylmethyl benzoate; Scabiozon; Scabagen; Peruscabin; Colebenz; Scabanca; Benzylets; Benzoic acid, benzyl ester; Vanzoate; Scabide; Benzyl benzenecarboxylate; benzylbenzoate; Antiscabiosum; Benzylis benzoas; Benzyl alcohol benzoic ester; Peruscabina; Venzonate; Spasmodin; Benzylum benzoicum; Benzylester kyseliny benzoove; Benzoesaeurebenzylester; Caswell No. 082

Indication

Disease Entry	ICD 11	Status	REF
Infestations of lice and scabies	1G00.Z	Approved	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

212.24

Logarithm of the Partition Coefficient (xlogp)

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

Chemical Identifiers

Formula: C14H12O2
IUPAC Name: benzyl benzoate
Canonical SMILES: C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2
InChI: 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

Cross-matching ID

PubChem CID: 2345
ChEBI ID: CHEBI:41237
CAS Number: 120-51-4
DrugBank ID: DB00676
TTD ID: D0G1VX
INTEDE ID: DR2263

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Hormone sensitive lipase (LIPE)	TTLUQ8E	LIPS_HUMAN	Modulator	[1]

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Drug-Metabolizing Enzyme (DME)

DME Name	DME ID	UniProt ID	MOA	REF
Peroxidase (katG)_{Main DME}	DE4IY8S	C8W2A6_DESAS	Substrate	[2], [3]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Amine oxidase A (MAOA)	OT8NIWMQ	AOFA_HUMAN	Gene/Protein Processing	[4]
Amine oxidase B (MAOB)	OTTDFM1O	AOFB_HUMAN	Gene/Protein Processing	[4]
Cyclic AMP-dependent transcription factor ATF-3 (ATF3)	OTC1UOHP	ATF3_HUMAN	Gene/Protein Processing	[5]
Interleukin-8 (CXCL8)	OTS7T5VH	IL8_HUMAN	Gene/Protein Processing	[5]
T-lymphocyte activation antigen CD86 (CD86)	OTJCSBPC	CD86_HUMAN	Gene/Protein Processing	[6]
Trefoil factor 1 (TFF1)	OTCYQH4F	TFF1_HUMAN	Gene/Protein Processing	[7]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	The ChEMBL database in 2017. Nucleic Acids Res. 2017 Jan 4;45(D1):D945-D954.
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.
4	Combining initro and in silico approaches to evaluate the multifunctional profile of rosmarinic acid from Blechnum brasiliense on targets related to neurodegeneration. Chem Biol Interact. 2016 Jul 25;254:135-45.
5	An in vitro skin sensitization assay termed EpiSensA for broad sets of chemicals including lipophilic chemicals and pre/pro-haptens. Toxicol In Vitro. 2017 Apr;40:11-25. doi: 10.1016/j.tiv.2016.12.005. Epub 2016 Dec 10.
6	Improvement of human cell line activation test (h-CLAT) using short-time exposure methods for prevention of false-negative results. J Toxicol Sci. 2018;43(3):229-240. doi: 10.2131/jts.43.229.
7	Oestrogenic activity of benzyl salicylate, benzyl benzoate and butylphenylmethylpropional (Lilial) in MCF7 human breast cancer cells in vitro. J Appl Toxicol. 2009 Jul;29(5):422-34. doi: 10.1002/jat.1429.