Drug Interactions: This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions: Not Available

Chemical Identifiers

UNII: A0UB206YF0
CAS number: 95-56-7
InChI Key: VADKRMSMGWJZCF-UHFFFAOYSA-N
InChI: InChI=1S/C6H5BrO/c7-5-3-1-2-4-6(5)8/h1-4,8H
IUPAC Name: 2-bromophenol
SMILES: OC1=CC=CC=C1Br

References

General References

Not Available

External Links

Human Metabolome Database: HMDB0032059
KEGG Compound: C14841
PubChem Compound: 7244
PubChem Substance: 46504642
ChemSpider: 6974
BindingDB: 50150783
ChEBI: 34264
ChEMBL: CHEMBL186007
ZINC: ZINC000000388200
PDBe Ligand: 2BR

PDB Entries

2a9w

MSDS

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Clinical Trials

Clinical Trials

Phase	Status	Purpose	Conditions	Count

Pharmacoeconomics

Manufacturers: Not Available
Packagers: Not Available
Dosage Forms: Not Available
Prices: Not Available
Patents: Not Available

Properties

State

Liquid

Experimental Properties

Property	Value	Source
melting point (°C)	5.6 °C	PhysProp
boiling point (°C)	194.5 °C	PhysProp
logP	2.35	HANSCH,C ET AL. (1995)
pKa	8.45 (at 25 °C)	KORTUM,G ET AL (1961)

Predicted Properties

Property	Value	Source
Water Solubility	7.6 mg/mL	ALOGPS
logP	2.52	ALOGPS
logP	2.44	Chemaxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	8.16	Chemaxon
pKa (Strongest Basic)	-6.7	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	1	Chemaxon
Hydrogen Donor Count	1	Chemaxon
Polar Surface Area	20.23 Å²	Chemaxon
Rotatable Bond Count	0	Chemaxon
Refractivity	35.66 m³·mol^-1	Chemaxon
Polarizability	13.05 Å³	Chemaxon
Number of Rings	1	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	Yes	Chemaxon
MDDR-like Rule	No	Chemaxon

Predicted ADMET Features

Property	Value	Probability
Human Intestinal Absorption	+	0.9903
Blood Brain Barrier	+	0.9585
Caco-2 permeable	+	0.8828
P-glycoprotein substrate	Non-substrate	0.8084
P-glycoprotein inhibitor I	Non-inhibitor	0.964
P-glycoprotein inhibitor II	Non-inhibitor	0.9892
Renal organic cation transporter	Non-inhibitor	0.8667
CYP450 2C9 substrate	Non-substrate	0.8179
CYP450 2D6 substrate	Non-substrate	0.8231
CYP450 3A4 substrate	Non-substrate	0.7125
CYP450 1A2 substrate	Inhibitor	0.8452
CYP450 2C9 inhibitor	Inhibitor	0.5
CYP450 2D6 inhibitor	Non-inhibitor	0.9386
CYP450 2C19 inhibitor	Inhibitor	0.5634
CYP450 3A4 inhibitor	Non-inhibitor	0.8567
CYP450 inhibitory promiscuity	Low CYP Inhibitory Promiscuity	0.6483
Ames test	Non AMES toxic	0.9486
Carcinogenicity	Non-carcinogens	0.805
Biodegradation	Not ready biodegradable	0.8098
Rat acute toxicity	2.5362 LD50, mol/kg	Not applicable
hERG inhibition (predictor I)	Weak inhibitor	0.8638
hERG inhibition (predictor II)	Non-inhibitor	0.9353

ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)

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Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-00di-4900000000-a33bc84db6e3647d10aa
GC-MS Spectrum - EI-B	GC-MS	splash10-00di-9600000000-6c8d91ec2d8cd63d450f
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00di-0900000000-a0575ac6eebe413fc02f
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-01bc-9700000000-47a4683b00a25e4283d0
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00di-0900000000-e62f160c0546c5e28f5f
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00di-1900000000-b91fde8fa578d0400a38
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-016r-8900000000-10bd28c633f6dce5d3d2
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0ufr-9000000000-6e3051f0f13d28f1e521
Predicted 1H NMR Spectrum	1D NMR	Not Applicable
Predicted 13C NMR Spectrum	1D NMR	Not Applicable

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	114.584588	predicted	DarkChem Lite v0.1.0
[M-H]-	114.532788	predicted	DarkChem Lite v0.1.0
[M-H]-	118.76001	predicted	DeepCCS 1.0 (2019)
[M+H]+	115.435488	predicted	DarkChem Lite v0.1.0
[M+H]+	115.227888	predicted	DarkChem Lite v0.1.0
[M+H]+	121.07376	predicted	DeepCCS 1.0 (2019)
[M+Na]+	114.694188	predicted	DarkChem Lite v0.1.0
[M+Na]+	114.628288	predicted	DarkChem Lite v0.1.0
[M+Na]+	129.41438	predicted	DeepCCS 1.0 (2019)

Targets

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Details1. Thymidylate synthase

Kind: Protein
Organism: Escherichia coli (strain K12)
Pharmacological action: Unknown

General Function: Thymidylate synthase activity
Specific Function: Provides the sole de novo source of dTMP for DNA biosynthesis. This protein also binds to its mRNA thus repressing its own translation.
Gene Name: thyA
Uniprot ID: P0A884
Uniprot Name: Thymidylate synthase
Molecular Weight: 30479.475 Da

Drug created at September 11, 2007 17:48 / Updated at January 07, 2021 03:11

o-Bromophenol

Identification

Structure for o-Bromophenol (DB04586)

Pharmacology

Interactions

Categories