2-BROMO-4'-HYDROXYACETOPHENONE

From www.fda.gov

2D Structure
CID	4964
IUPAC Name	2-bromo-1-(4-hydroxyphenyl)ethanone
InChI	InChI=1S/C8H7BrO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,10H,5H2
InChI Key	LJYOFQHKEWTQRH-UHFFFAOYSA-N
Canonical SMILES	C1=CC(=CC=C1C(=O)CBr)O
Molecular Formula	C8H7BrO2
Wikipedia	2-bromo-4'-hydroxyacetophenone

From Pubchem

Property Name	Property Value
Molecular Weight	215.046
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Complexity	139.0
CACTVS Substructure Key Fingerprint	A A A D c Y B w M A A A E A A A A A A A A A A A A A A A A A A A A A A w A A A A A A A A A A A B A A A A G g B A C A A B T A S A m A A w B o A A A g C I A q B S A A A C A A A k I A A I i A E G C O g o J j K C F R K A c Q A k w B E I m Z e I z I D O I A A A A A A A A A B A A A A A A A A A A A A A A A A A A A = =
Topological Polar Surface Area	37.3
Monoisotopic Mass	213.963
Exact Mass	213.963
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	11
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	1

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.8810
Human Intestinal Absorption	HIA+	1.0000
Caco-2 Permeability	Caco2+	0.8644
P-glycoprotein Substrate	Non-substrate	0.8208
P-glycoprotein Inhibitor	Non-inhibitor	0.9571
P-glycoprotein Inhibitor	Non-inhibitor	0.9599
Renal Organic Cation Transporter	Non-inhibitor	0.8233
Distribution
Subcellular localization	Mitochondria	0.8908
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7959
CYP450 2D6 Substrate	Non-substrate	0.8821
CYP450 3A4 Substrate	Non-substrate	0.6817
CYP450 1A2 Inhibitor	Inhibitor	0.6368
CYP450 2C9 Inhibitor	Non-inhibitor	0.9429
CYP450 2D6 Inhibitor	Non-inhibitor	0.9421
CYP450 2C19 Inhibitor	Non-inhibitor	0.7084
CYP450 3A4 Inhibitor	Non-inhibitor	0.8052
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9022
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.8894
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9630
AMES Toxicity	Non AMES toxic	0.7644
Carcinogens	Non-carcinogens	0.7071
Fish Toxicity	High FHMT	0.5755
Tetrahymena Pyriformis Toxicity	High TPT	0.9859
Honey Bee Toxicity	High HBT	0.7856
Biodegradation	Ready biodegradable	0.5259
Acute Oral Toxicity	II	0.4746
Carcinogenicity (Three-class)	Non-required	0.5464

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.2366	LogS
Caco-2 Permeability	1.6874	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.6530	LD50, mol/kg
Fish Toxicity	0.0626	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.8177	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organic oxygen compounds
Class	Organooxygen compounds
Subclass	Carbonyl compounds
Intermediate Tree Nodes	Ketones - Aryl ketones - Phenylketones
Direct Parent	Alkyl-phenylketones
Alternative Parents	Organobromides Organic oxides Aryl alkyl ketones Hydrocarbon derivatives 1-hydroxy-2-unsubstituted benzenoids Benzoyl derivatives Alkyl bromides Alpha-haloketones
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Alkyl-phenylketone - Aryl alkyl ketone - Benzoyl - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Benzenoid - Monocyclic benzene moiety - Alpha-haloketone - Organic oxide - Hydrocarbon derivative - Organobromide - Organohalogen compound - Alkyl halide - Alkyl bromide - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.