2-hydroxy-2 -methyl-1-phenyl-1-propanone

General Information

Mainterm	2-hydroxy-2 -methyl-1-phenyl-1-propanone
CAS Reg.No.(or other ID)	7473-98-5
Regnum

From www.fda.gov

2D Structure
CID	81984
IUPAC Name	2-hydroxy-2-methyl-1-phenylpropan-1-one
InChI	InChI=1S/C10H12O2/c1-10(2,12)9(11)8-6-4-3-5-7-8/h3-7,12H,1-2H3
InChI Key	XMLYCEVDHLAQEL-UHFFFAOYSA-N
Canonical SMILES	CC(C)(C(=O)C1=CC=CC=C1)O
Molecular Formula	C10H12O2
Wikipedia	benzoyl isopropanol

From Pubchem

Property Name	Property Value
Molecular Weight	164.204
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Complexity	167.0
CACTVS Substructure Key Fingerprint	A A A D c c B w M 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 A m A A y A I A A A g C I A q B S A A I C A A A k A A A I i A F A A M g I I D K A F R C A Y Q A k w A E I i Y e I y O C 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 A A A A = =
Topological Polar Surface Area	37.3
Monoisotopic Mass	164.084
Exact Mass	164.084
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	12
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

From Pubchem

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.9555
Human Intestinal Absorption	HIA+	1.0000
Caco-2 Permeability	Caco2+	0.8436
P-glycoprotein Substrate	Non-substrate	0.6703
P-glycoprotein Inhibitor	Non-inhibitor	0.8983
P-glycoprotein Inhibitor	Non-inhibitor	0.9223
Renal Organic Cation Transporter	Non-inhibitor	0.9094
Distribution
Subcellular localization	Mitochondria	0.8439
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8029
CYP450 2D6 Substrate	Non-substrate	0.9243
CYP450 3A4 Substrate	Non-substrate	0.5813
CYP450 1A2 Inhibitor	Non-inhibitor	0.7860
CYP450 2C9 Inhibitor	Non-inhibitor	0.7300
CYP450 2D6 Inhibitor	Non-inhibitor	0.8961
CYP450 2C19 Inhibitor	Non-inhibitor	0.9387
CYP450 3A4 Inhibitor	Non-inhibitor	0.8683
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9246
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9926
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9409
AMES Toxicity	Non AMES toxic	0.9501
Carcinogens	Non-carcinogens	0.5268
Fish Toxicity	High FHMT	0.5000
Tetrahymena Pyriformis Toxicity	High TPT	0.8430
Honey Bee Toxicity	High HBT	0.7080
Biodegradation	Not ready biodegradable	0.6423
Acute Oral Toxicity	III	0.8778
Carcinogenicity (Three-class)	Non-required	0.7326

From admetSAR

Model	Value	Unit
Absorption
Aqueous solubility	-1.7446	LogS
Caco-2 Permeability	1.8041	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.9901	LD50, mol/kg
Fish Toxicity	2.7122	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.0508	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	Phenylpropanes Alpha-hydroxy ketones Acyloins Hydrocarbon derivatives Organic oxides Benzoyl derivatives Aryl alkyl ketones Tertiary alcohols
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Alkyl-phenylketone - Phenylpropane - Aryl alkyl ketone - Benzoyl - Benzenoid - Monocyclic benzene moiety - Acyloin - Tertiary alcohol - Alpha-hydroxy ketone - Organic oxide - Hydrocarbon derivative - Alcohol - 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.

From ClassyFire