Details of the Drug

General Information of Drug (ID: DM6JDIY)

Drug Name

2-bromophenol

Synonyms

2-BROMOPHENOL; 95-56-7; o-Bromophenol; Phenol, 2-bromo-; BROMOPHENOL; 2-Bromfenol; 2-Bromo-phenol; Phenol, o-bromo-; o-bromo-phenol; 2-bromo phenol; Phenol, bromo-; 2-Bromfenol [Czech]; NSC 6970; bromophenol, 2-; UNII-A0UB206YF0; 2-Bromophenol, 98%; EINECS 202-432-7; 1-Bromo-2-hydroxybenzene; BRN 1905115; CHEMBL186007; A0UB206YF0; 2-BROMO-1-HYDROXYBENZENE; VADKRMSMGWJZCF-UHFFFAOYSA-N; MFCD00002146; 32762-51-9; ortho-bromophenol; 2BR; bromphenol; bromo-phenol; bromo phenol; 2-bromanylphenol; HSDB 7648; ortho-bromo-phenol; EINECS 251-200-1

Indication

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

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

173.01

Logarithm of the Partition Coefficient (xlogp)

2.4

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

Chemical Identifiers

Formula: C6H5BrO
IUPAC Name: 2-bromophenol
Canonical SMILES: C1=CC=C(C(=C1)O)Br
InChI: InChI=1S/C6H5BrO/c7-5-3-1-2-4-6(5)8/h1-4,8H
InChIKey: VADKRMSMGWJZCF-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 7244
ChEBI ID: CHEMBL186007
CAS Number: 95-56-7
UNII: A0UB206YF0
DrugBank ID: DB04586
TTD ID: D05HOO

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
Candida Thymidylate synthase (Candi TMP1)	TTU6BFZ	TYSY_CANAL	Inhibitor	[1]

Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
17-beta-hydroxysteroid dehydrogenase type 1 (HSD17B1)	OT6EBDHM	DHB1_HUMAN	Gene/Protein Processing	[2]
3 beta-hydroxysteroid dehydrogenase/Delta 5-->4-isomerase type 2 (HSD3B2)	OT02MSKN	3BHS2_HUMAN	Gene/Protein Processing	[2]
Steroidogenic acute regulatory protein, mitochondrial (STAR)	OTFEZ5AI	STAR_HUMAN	Gene/Protein Processing	[2]

Molecular Interaction Atlas (MIA)

MIA Detail

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References

1	DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Nucleic Acids Res. 2011 Jan;39(Database issue):D1035-41.
2	Effects of brominated flame retardants and brominated dioxins on steroidogenesis in H295R human adrenocortical carcinoma cell line. Environ Toxicol Chem. 2007 Apr;26(4):764-72.