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]
Affected Organisms
Sarcoptes scabiei
ATC Code
P03AX01: BENZYL BENZOATE
P03AX: Other ectoparasiticides, incl. scabicides
P03A: ECTOPARASITICIDES, INCL. SCABICIDES
P03: ECTOPARASITICIDES, INCL. SCABICIDES, INSECTICIDES AND REPELLENTS
P: ANTIPARASITIC PRODUCTS, INSECTICIDES AND REPELLENTS
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) 4
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 2
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
CHEMBL1239
CAS Number
120-51-4
UNII
N863NB338G
DrugBank ID
DB00676
TTD ID
D0G1VX
INTEDE ID
DR2263
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug Pharmacogenomic Perturbation (DPP)NEW Click to Jump to the Detailed DPP Information of This Drug
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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]

Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Peroxidase (katG)
Main DME 		DE4IY8S C8W2A6_DESAS Substrate [2], [3]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Interleukin-8 (CXCL8) OTS7T5VH IL8_HUMAN Gene/Protein Processing [4]
Molecular Interaction Atlas (MIA) 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 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.