2-HYDROXY-1-(4-(2-HYDROXYETHOXY)PHENYL)-2-METHYL-1-PROPANONE

Mainterm	2-HYDROXY-1-(4-(2-HYDROXYETHOXY)PHENYL)-2-METHYL-1-PROPANONE
CAS Reg.No.(or other ID)	106797-53-9
Regnum	175.105

From www.fda.gov

2D Structure
CID	86266
IUPAC Name	2-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2-methylpropan-1-one
InChI	InChI=1S/C12H16O4/c1-12(2,15)11(14)9-3-5-10(6-4-9)16-8-7-13/h3-6,13,15H,7-8H2,1-2H3
InChI Key	GJKGAPPUXSSCFI-UHFFFAOYSA-N
Canonical SMILES	CC(C)(C(=O)C1=CC=C(C=C1)OCCO)O
Molecular Formula	C12H16O4

From Pubchem

Property Name	Property Value
Molecular Weight	224.256
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Complexity	229.0
CACTVS Substructure Key Fingerprint	A A A D c e 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 A A A A A A A A A A A B A A A A G g A A C A A A D E S g m A I y B o A A B g C I A q B S A A I C C A A k I A A I i A F G C M g N N j K E N R q C e S C k w B E L q Y e I z O 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	66.8
Monoisotopic Mass	224.105
Exact Mass	224.105
XLogP3	None
XLogP3-AA	0.8
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	16
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-	0.6301
Human Intestinal Absorption	HIA+	0.9627
Caco-2 Permeability	Caco2+	0.6601
P-glycoprotein Substrate	Substrate	0.6460
P-glycoprotein Inhibitor	Non-inhibitor	0.8178
P-glycoprotein Inhibitor	Non-inhibitor	0.5782
Renal Organic Cation Transporter	Non-inhibitor	0.8541
Distribution
Subcellular localization	Mitochondria	0.9179
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8168
CYP450 2D6 Substrate	Non-substrate	0.8148
CYP450 3A4 Substrate	Substrate	0.5169
CYP450 1A2 Inhibitor	Non-inhibitor	0.8920
CYP450 2C9 Inhibitor	Non-inhibitor	0.8672
CYP450 2D6 Inhibitor	Non-inhibitor	0.9491
CYP450 2C19 Inhibitor	Non-inhibitor	0.9100
CYP450 3A4 Inhibitor	Non-inhibitor	0.8920
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9135
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9711
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8375
AMES Toxicity	Non AMES toxic	0.9086
Carcinogens	Non-carcinogens	0.8022
Fish Toxicity	High FHMT	0.5270
Tetrahymena Pyriformis Toxicity	High TPT	0.9337
Honey Bee Toxicity	High HBT	0.7184
Biodegradation	Not ready biodegradable	0.8098
Acute Oral Toxicity	III	0.8679
Carcinogenicity (Three-class)	Non-required	0.6531

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.7771	LogS
Caco-2 Permeability	0.8624	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.7119	LD50, mol/kg
Fish Toxicity	2.0346	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.0858	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 Phenol ethers Alpha-hydroxy ketones Acyloins Primary alcohols Hydrocarbon derivatives Organic oxides Benzoyl derivatives Phenylpropanes Phenoxy compounds Aryl alkyl ketones Tertiary alcohols
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Alkyl-phenylketone - Phenylpropane - Benzoyl - Phenol ether - Phenoxy compound - Aryl alkyl ketone - Alkyl aryl ether - Acyloin - Monocyclic benzene moiety - Benzenoid - Tertiary alcohol - Alpha-hydroxy ketone - Ether - Primary alcohol - Alcohol - 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.