2-HYDROXY-4-METHOXY-2-CARBOXYBENZOPHENONE

Mainterm	2-HYDROXY-4-METHOXY-2-CARBOXYBENZOPHENONE
CAS Reg.No.(or other ID)	1322-77-6
Regnum	177.1010

From www.fda.gov

2D Structure
CID	71351804
IUPAC Name	2-[2-(2-hydroxyphenyl)-2-oxoethoxy]benzoic acid
InChI	InChI=1S/C15H12O5/c16-12-7-3-1-5-10(12)13(17)9-20-14-8-4-2-6-11(14)15(18)19/h1-8,16H,9H2,(H,18,19)
InChI Key	AHRSDJSWAISEMM-UHFFFAOYSA-N
Canonical SMILES	C1=CC=C(C(=C1)C(=O)COC2=CC=CC=C2C(=O)O)O
Molecular Formula	C15H12O5

From Pubchem

Property Name	Property Value
Molecular Weight	272.256
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	5
Complexity	354.0
CACTVS Substructure Key Fingerprint	A A A D c c B w O A A A A A A A A A A A A A A A A A A A A A A A A A A w Y A A A A A A A A A A B Q A A A G g A A C A A A D A S g m A I w D o A A B g C I A q D S C A I C C A A k I A A I i A F G C M g M J z a G N R 6 C e W C l 4 B E I u Y f I y K C O A A A A A A A I A A A A A A A A A B A A A A A A A A A A A A = =
Topological Polar Surface Area	83.8
Monoisotopic Mass	272.068
Exact Mass	272.068
XLogP3	None
XLogP3-AA	3.0
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	20
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+	0.7902
Human Intestinal Absorption	HIA+	0.7196
Caco-2 Permeability	Caco2-	0.6853
P-glycoprotein Substrate	Non-substrate	0.5782
P-glycoprotein Inhibitor	Non-inhibitor	0.7414
P-glycoprotein Inhibitor	Non-inhibitor	0.6235
Renal Organic Cation Transporter	Non-inhibitor	0.8047
Distribution
Subcellular localization	Mitochondria	0.8953
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7934
CYP450 2D6 Substrate	Non-substrate	0.9072
CYP450 3A4 Substrate	Non-substrate	0.6187
CYP450 1A2 Inhibitor	Non-inhibitor	0.6050
CYP450 2C9 Inhibitor	Inhibitor	0.6590
CYP450 2D6 Inhibitor	Non-inhibitor	0.8785
CYP450 2C19 Inhibitor	Non-inhibitor	0.7239
CYP450 3A4 Inhibitor	Non-inhibitor	0.9216
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.7117
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9736
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8866
AMES Toxicity	Non AMES toxic	0.7891
Carcinogens	Non-carcinogens	0.9015
Fish Toxicity	High FHMT	0.9491
Tetrahymena Pyriformis Toxicity	High TPT	0.9427
Honey Bee Toxicity	High HBT	0.5880
Biodegradation	Ready biodegradable	0.5524
Acute Oral Toxicity	III	0.8325
Carcinogenicity (Three-class)	Non-required	0.6797

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.5415	LogS
Caco-2 Permeability	0.1814	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.5307	LD50, mol/kg
Fish Toxicity	-0.0584	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.7715	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	Alkyl aryl ethers 1-hydroxy-4-unsubstituted benzenoids Phenol ethers Organic oxides Benzoic acids Aryl alkyl ketones Hydrocarbon derivatives 1-hydroxy-2-unsubstituted benzenoids Benzoyl derivatives Phenoxy compounds Vinylogous acids Carboxylic acids
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Alkyl-phenylketone - Benzoic acid or derivatives - Benzoic acid - Phenoxy compound - Benzoyl - Phenol ether - Aryl alkyl ketone - Alkyl aryl ether - Phenol - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Benzenoid - Monocyclic benzene moiety - Vinylogous acid - Ether - Carboxylic acid - Carboxylic acid derivative - Hydrocarbon derivative - Organic oxide - 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.