Details of the Drug

General Information of Drug (ID: DMMZYX6)

Drug Name

OXYBENZONE

Synonyms

oxybenzone; 131-57-7; 2-HYDROXY-4-METHOXYBENZOPHENONE; Benzophenone-3; Oxybenzon; 4-Methoxy-2-hydroxybenzophenone; 2-Benzoyl-5-methoxyphenol; (2-hydroxy-4-methoxyphenyl)(phenyl)methanone; Oxybenzonum; Oxibenzona; Anuvex; Methanone, (2-hydroxy-4-methoxyphenyl)phenyl-; Chimassorb 90; Uvinul 9; Advastab 45; Sunscreen UV-15; Syntase 62; Uvistat 24; Cyasorb UV 9; Usaf cy-9; Spectra-sorb UV 9; Escalol 567; Ongrostab HMB; Oxybenzonum [INN-Latin]; Uvinul M40; Oxibenzonum; Oxibenzona [INN-Spanish]; HMBP; Cyasorb UV 9 Light Absorber

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

Affected Organisms

Humans and other mammals

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

228.24

Logarithm of the Partition Coefficient (xlogp)

3.6

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

Chemical Identifiers

Formula: C14H12O3
IUPAC Name: (2-hydroxy-4-methoxyphenyl)-phenylmethanone
Canonical SMILES: COC1=CC(=C(C=C1)C(=O)C2=CC=CC=C2)O
InChI: InChI=1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3
InChIKey: DXGLGDHPHMLXJC-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 4632
ChEBI ID: CHEMBL34283
CAS Number: 131-57-7
UNII: 95OOS7VE0Y
DrugBank ID: DB01428
TTD ID: D02CWR

Drug Pharmacogenomic Perturbation (DPP)^NEW

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Drug ADMET Endpoint Profile (DAE)^NEW

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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	Inhibitor	[1]

Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Adenomatous polyposis coli protein (APC)	OTKV0TIK	APC_HUMAN	Gene/Protein Processing	[2]
Autophagy-related protein 2 homolog B (ATG2B)	OT7FGFJ1	ATG2B_HUMAN	Gene/Protein Processing	[2]
Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN	OT81JS6K	WRN_HUMAN	Gene/Protein Processing	[2]
Breast cancer type 1 susceptibility protein (BRCA1)	OT5BN6VH	BRCA1_HUMAN	Gene/Protein Processing	[2]
cAMP-dependent protein kinase catalytic subunit beta (PRKACB)	OT6RMDCE	KAPCB_HUMAN	Gene/Protein Processing	[2]
Cell cycle checkpoint protein RAD17 (RAD17)	OT1I93DT	RAD17_HUMAN	Gene/Protein Processing	[2]
Cohesin subunit SA-1 (STAG1)	OT564IX4	STAG1_HUMAN	Gene/Protein Processing	[2]
Cyclic AMP-dependent transcription factor ATF-2 (ATF2)	OTNIZPEA	ATF2_HUMAN	Gene/Protein Processing	[2]
Cyclin-D-binding Myb-like transcription factor 1 (DMTF1)	OTDKO9OO	DMTF1_HUMAN	Gene/Protein Processing	[2]
Death domain-associated protein 6 (DAXX)	OTX6O7PL	DAXX_HUMAN	Post-Translational Modifications	[3]

Molecular Interaction Atlas (MIA)

MIA Detail

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References

1	Combining ligand-based pharmacophore modeling, quantitative structure-activity relationship analysis and in silico screening for the discovery of n... J Med Chem. 2008 Oct 23;51(20):6478-94.
2	Chromatin modifiers: A new class of pollutants with potential epigenetic effects revealed by in vitro assays and transcriptomic analyses. Toxicology. 2023 Jan 15;484:153413. doi: 10.1016/j.tox.2022.153413. Epub 2022 Dec 26.
3	Pregnancy exposure to synthetic phenols and placental DNA methylation - An epigenome-wide association study in male infants from the EDEN cohort. Environ Pollut. 2021 Dec 1;290:118024. doi: 10.1016/j.envpol.2021.118024. Epub 2021 Aug 21.